851786-15-7|5,12-Dibromo-2,9-bis(2-ethylhexyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone| Ambeed

Structure of 851786-15-7

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Quality Control of [ 851786-15-7 ] Purity: 95% SDS Specification

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Product Details of [ 851786-15-7 ]

CAS No. :	851786-15-7
Formula :	C₄₀H₄₀Br₂N₂O₄
M.W :	772.57
SMILES Code :	O=C1N(CC(CC)CCCC)C(C2=CC(Br)=C(C3=CC=C4C(N(CC(CC)CCCC)C(C5=CC(Br)=C6C3=C54)=O)=O)C7=C6C=CC1=C27)=O
MDL No. :	MFCD27923071
InChI Key :	YGQFUAOYYKZQKI-UHFFFAOYSA-N
Pubchem ID :	58309871

Safety of [ 851786-15-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 851786-15-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	48
Num. arom. heavy atoms	26
Fraction Csp3	0.4
Num. rotatable bonds	12
Num. H-bond acceptors	4.0
Num. H-bond donors	0.0
Molar Refractivity	211.32
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	78.14 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	6.54
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	11.35
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	9.92
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	7.67
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	12.13
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	9.52

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-11.39
Solubility	0.0000000032 mg/ml ; 0.0 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Insoluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-12.97
Solubility	0.0000000001 mg/ml ; 0.0 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Insoluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-14.84
Solubility	0.0 mg/ml ; 0.0 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Insoluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	Low
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	Yes
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	Yes
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-2.95 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	2.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	1.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	1.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.17

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	2.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<3.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	4.91

Application In Synthesis of [ 851786-15-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 851786-15-7 ]

[ 851786-15-7 ] Synthesis Path-Downstream 1~35

1
[ 104-75-6 ]
[ 128-69-8 ]
[ 851786-15-7 ]
N,N'-bis(2-ethylhexyl)-1,6-dibromoperylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]
N,N'-bis(2-ethylhexyl)-1,6,7-tribromoperylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]

References: [1]Organic Letters,2007,vol. 9,p. 2481 - 2484.
[2]Tetrahedron,2015,vol. 71,p. 7752 - 7757.

2
[ 851786-15-7 ]
[ 544-92-3 ]
[ 1029433-82-6 ]

Yield	Reaction Conditions	Operation in experiment
60%	In N,N-dimethyl-formamide; at 150℃;	Part B: Preparation of N,N'-bis(2-ethylhexyl)-L7-dicvanoperylene-3,4:9J0- bis(dicarboxiamide) (PDI2EH-CN?)[0201] Under nitrogen, CuCN (2.28 g, 25.3 mmol) was added to the mixture of PDI2EH-Br2 (1.08 g, 1.40 mmol) and DMF (54 mL). The mixture was heated to 150C and stirred overnight. After cooling to room temperature, the solid was filtered and washed several times with MeOH. The crude product (1.03 g) was purified by column chromatography (CHCl3/acetone; 96:4) to afford about 0.8 g of a red solid. After one recrystalization from 20 mL DMF, PDI2EH-CN2 was obtained as a red solid (560 mg, yield 60%).M.p. 319-3210C; 1H NMR (CDCl3, 500 MHz): delta 9.52 (d, 2H, J = 8.0 Hz), 8.91 (s, 2H), 8.70 (d, 2H, J = 8.0 Hz), 4.20-4.10 (m, 4H), 2.00-1.91 (m, 2H), 1.50-1.35 (m, 8H), 1.35-1.25 (m, 8H), 0.98 (d, 6H, J = 7.5 Hz), 0.90 (t, 6H, J = 7.0 Hz); Elemental Analysis (calculated: C, 75.88; H, 6.06; N, 8.43): C, 75.85; H, 5.93; N, 8.33.

References: [1]Patent: WO2008/63609,2008,A2 .Location in patent: Page/Page column 64.

3
[ 104-75-6 ]
[ 118129-60-5 ]
[ 851786-15-7 ]

Yield	Reaction Conditions	Operation in experiment
65.2%	With propionic acid; for 16h;Heating / reflux;	Part A: Preparation of N.N'-bis(2-ethylhexylVl,7-dibromoperylene-3,4:9.10- bis(dicarboxiamide) (PDI2EH-Brz)[0199] l,7-Dibromoperylene-3,4:9,10-dianhydride (PDABr2) (5.10 g, 9.35 mmol) was mixed with 2-ethylhexylamine (5.60 mL, 34.2 mmol) in propionic acid (80 mL). The reaction mixture was heated under reflux for 16 hours. After cooling to room temperature, the resulting solid was collected by filtration, washed with propionic acid and several times with MeOH, and dried overnight. Filtration afforded 7.57 g of crude product, which was purified by column chromatography (CHCl3) to give PDI2EH-Br2 as a red solid (5.12 g, 6.63 mmol, yield 65.2 % ). <n="65"/>[0200] M.p. > 200 C; 1H NMR (CDCl3, 500 MHz): delta 9.48 (d, 2H, J = 8.0 Hz), 8.92 (s, 2H), 8.69 (d, 2H, J = 8.0 Hz), 4.20-4.11 (m, 4H), 2.00-1.92 (m, 2H), 1.50- 1.35 (m, 8H), 1.35-1.24 (m, 8H), 0.96 (d, 6H, J = 7.5 Hz), 0.91 (t, 6H, J = 7.0 Hz); Elemental Analysis (calculated: C, 62.19; H, 5.22; N, 3.63): C, 62.20; H, 5.43; N, 3.33.
50%	With propionic acid; In water; at 142℃; for 3.5h;	13.1 N,N'-Bis(2-ethylhexyl)-1,7-dibromo-3,4:9,10-tetracarboximide 2.00 g (3.63 mmol) of 1,7-dibromo-3,4:9,10-tetracarboxylic bisanhydride, 4 ml of 2-ethylhexylamine and 25 ml of propionic acid are heated to 142 C. for 3.5 h and then added to 150 ml of water. The solid which precipitates out is filtered off, dried and purified by column chromatography (dichloromethane) to obtain 1.38 g (50%) of the title compound. 1H NMR (400 MHz, CDCl3, TMS): delta=0.88-1.00 (m, 12H), 1.25-1.43 (m, 16H), 1.95 (m, 2H), 4.16 (m, 4H), 8.70 (d, 2H, 3J=8.2 Hz), 8.94 (s, 2H), 9.50 (d, 2H, 3J=8.1 Hz).
	With acetic acid; In 1-methyl-pyrrolidin-2-one; at 80℃; for 6h;Inert atmosphere;	In three 100ml reaction flask were added 0.89g obtained by the above step brominated perylene tetracarboxylic acid anhydride (M = 550), 0.42mL17.5mol / L of glacial acetic acid (M = 60) and 0.63g isooctyl amine (M = 129) was added to the containing 13mLN- methylpyrrolidone (M = 99,1.028g / mL) three-necked reaction flask under argon, the reaction at 80 for about 6 hours.And reaction with CH2C12Gussets observe the extent of reaction.After completion of the reaction, placed to room temperature, and then the product was poured into a beaker containing 200mL deionized water, the precipitated floc dark red, then suction filtered, washed with methanol, and the obtained cake was dried in vacuo at 80 give a dark red solid, and finally with dichloromethane: petroleum ether (v: v) = 5: 1 as eluent was purified by silica gel column chromatography to obtain red powder M2.

References: [1]Polymer,2010,vol. 51,p. 2897 - 2902.
[2]Journal of Materials Chemistry,2010,vol. 20,p. 2362 - 2368.
[3]Macromolecules,2011,vol. 44,p. 4767 - 4776.
[4]RSC Advances,2014,vol. 4,p. 25616 - 25624.
[5]Chemical Communications,2008,p. 6034 - 6036.
[6]Patent: WO2008/63609,2008,A2 .Location in patent: Page/Page column 63-64.
[7]Patent: US8350035,2013,B2 .Location in patent: Page/Page column 64.
[8]Doklady Chemistry,2011,vol. 440,p. 257 - 262.
[9]Organic Letters,2011,vol. 13,p. 18 - 21.
[10]Journal of Materials Chemistry,2011,vol. 21,p. 7811 - 7819.
[11]Patent: CN105585568,2016,A .Location in patent: Paragraph 0046.
[12]Physical Chemistry Chemical Physics,2017,vol. 19,p. 23898 - 23904.
[13]Journal of Organic Chemistry,2020,vol. 85,p. 3092 - 3100.

4
[ 851786-15-7 ]
[ 693-02-7 ]
[ 1187162-31-7 ]

Yield	Reaction Conditions	Operation in experiment
74%		Synthetic procedure is presented by Scheme 1 The perylene diimide I.5 is shown as an initial compound in Scheme 1 The perylene diimides I.5 (4 2 g, 5 4 mmol) were placed into a three-neck 0 6 L flask equipped with a thermometer, argon inlet tube, air condenser and bubble counter.The apparatus was evacuated and filled with argon several times. Anhydrous degassed tetrahydrofuran (400 ml_) was added to the reaction vessel, followed by triethylamine (6 6 g, 9 0 ml_, 66 mmol), bis(triphenylphosphine)palladium(ll) chloride, (0.38 g, 0.54 mmol), copper (I) iodide (0.20 g, 1 1 mmol), and triphenylphosphine (0 14 g, 0 54 mmol) The resultant suspension was evacuated until slight boiling occurred and then the reaction vessel was filled with argon. The last step was repeated three times using vacuum of a membrane pump. Then 1-hexyne was added (2.2 g, 3.18 rmL, 15 mmol), and the reaction mixture was heated with simultaneous stirring until the mild boiling of the reaction mixture (64C). Heating was continued for 14 hours. Thin layer chromotography (TLC, Merck, silica gel 60 UV 254, eluent chloroform-ethylacetate 100:1 ) does not show any presence of the initial perylene diimide I.5.The resultant dark violet solution was separated from a small amount of a precipitate by filtration, evaporated to half of initial volume under reduced pressure (rotary evaporator) and poured into the mixture of 70 ml_ of hydrochloric acid (36%) with ice and water (200 ml_) The resultant mixture was extracted with dichloromethane (500 mL), organic phase was washed with water (3x200 mL), and filtered through silica gel (200 mL). The filtrate was then filtered through a paper filter, and evaporated on a rotary evaporator to 100 mL volume, lsopropanol was added (250 mL), and total volume was decreased to 145 mL (114-117 g). Then methanol was added drop-wise with a hand stirring (80 mL). The separated dark violet crystals were filtered off. The yield was 4 to 5 g The crystals were then dissolved in dichloromethane (100 mL), isopropanol was added (200 mL), and total volume of the solution was decreased to 145 mL. Then methanol (60 mL) was added dropwise with stirring. The separated dark violet crystals were filtered off. The formed crystals were washed with isopropanol- methanol mixture with 20 mL and 3 mL of the parts respectively, and dried for 3 hours at 40 C in vacuum.The yield of the preparation of N,N'-di(2-ethylhexyl)-1 ,7-di(hex-1-ynyl)perylene-3,4.9,10- tetracarboxydiimide 1.1 was 3.1 g (74%).

References: [1]Patent: WO2009/109781,2009,A2 .Location in patent: Page/Page column 15-16.

5
[ 851786-15-7 ]
copper(l) cyanide [ No CAS ]
[ 1198360-51-8 ]

Yield	Reaction Conditions	Operation in experiment
21.1%	In N,N-dimethyl-formamide; at 150℃; for 2h;	Example 3: Preparation of 5,5'-bis-[N,N'-bis(2-ethylhexyl)-l-cyanoperylene-3,4:9,10- bis(dicarboxiimide)-7-yl]-2,2'-bithiophene (BPDI(2EH)-BT)Step 1. Preparation ofN,N'-bis(2-ethylhexyl)-l-bromo-7-cyanoperylene-3,4:9,10- bis(dicarboxiimide) (PDI(2EH)BrCN).[0099] A mixture of N,N'-bis(2-ethylhexyl)-l ,7-dibromo-perylene-3,4:9,l 0- bis(dicarboxiimide) (PDI2EH-Br2, 1.94 g, 2.51 mmol) and CuCN (0.23 g, 2.57 mmol) in dimethylformamide (45 mL) was stirred at 150C for 2 hours. After cooling to room temperature, methanol (50 mL) was added to the reaction mixture and the precipitate was then collected by filtration and washed with methanol. This crude product (1.66 g) was purified by a column chromatography on silica gel (chloroform :hexane, 2:1 to 4:1, v/v) to afford a dark red solid as the product (0.38 g, 0.53 mmol, yield 21.1%). <n="44"/>[0100] 1H NMR (CDCl3, 500 MHz): delta 9.68 (d, IH, J = 8.0 Hz), 9.44 (d, IH, J = 8.0 Hz),8.97 (s, IH), 8.90 (s, IH), 8.81 (d, IH, J = 8.5 Hz), 8.78 (d, IH, J = 8.0 Hz), 4.13-4.18 (m, 4H), 1.96 (s, br, 2H), 1.10-1.50 (m, 16H), 0.90-1.00 (m, 12H); Elemental Analysis (calc. C, 68.52; H, 5.61; N, 5.85): found C, 68.60, H, 5.53; N, 5.84.

References: [1]Patent: WO2009/144205,2009,A1 .Location in patent: Page/Page column 42-43.

6
[ 851786-15-7 ]
[ 946612-24-4 ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,2009,vol. 64,p. 735 - 746.

7
[ 851786-15-7 ]
[ 54663-78-4 ]
[ 851786-19-1 ]

References: [1]Journal of Materials Chemistry,2010,vol. 20,p. 2362 - 2368.

8
[ 851786-15-7 ]
[ 1259015-19-4 ]

References: [1]Organic Letters,2011,vol. 13,p. 18 - 21.

9
[ 851786-15-7 ]
[ 1259015-20-7 ]

References: [1]Organic Letters,2011,vol. 13,p. 18 - 21.

10
[ 851786-15-7 ]
[ 6165-68-0 ]
[ 851786-19-1 ]

References: [1]Organic Letters,2011,vol. 13,p. 18 - 21.

11
[ 851786-15-7 ]
[ 6165-69-1 ]
[ 1259015-18-3 ]

References: [1]Organic Letters,2011,vol. 13,p. 18 - 21.

12
[ 851786-15-7 ]
2,5-bis(tributylstannyl)thiophene [ No CAS ]
C₉₂H₈₈N₄O₈S₃ [ No CAS ]
C₁₃₆H₁₃₀N₆O₁₂S₄ [ No CAS ]

References: [1]Physical Chemistry Chemical Physics,2011,vol. 13,p. 2036 - 2043.

13
[ 128-69-8 ]
[ 851786-15-7 ]

References: [1]Polymer,2010,vol. 51,p. 2897 - 2902.
[2]Journal of Materials Chemistry,2011,vol. 21,p. 7811 - 7819.
[3]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.
[4]Macromolecules,2011,vol. 44,p. 4767 - 4776.
[5]Chemical Communications,2012,vol. 48,p. 3751 - 3753.
[6]Dalton Transactions,2013,vol. 42,p. 9595 - 9605.
[7]Patent: CN105585568,2016,A .
[8]Patent: CN104045657,2017,B .
[9]Physical Chemistry Chemical Physics,2017,vol. 19,p. 23898 - 23904.

14
[ 851786-15-7 ]
[ 1311405-88-5 ]
[ 1311405-85-2 ]

References: [1]Journal of Materials Chemistry,2011,vol. 21,p. 7811 - 7819.

15
[ 851786-15-7 ]
[ 1020657-86-6 ]
[ 1311405-86-3 ]

References: [1]Journal of Materials Chemistry,2011,vol. 21,p. 7811 - 7819.

16
[ 851786-15-7 ]
[ 201802-67-7 ]
[ 1311405-84-1 ]

References: [1]Journal of Materials Chemistry,2011,vol. 21,p. 7811 - 7819.

17
4-(trifluorovinyloxy)phenol [ No CAS ]
[ 851786-15-7 ]
[ 1269063-77-5 ]

References: [1]Macromolecules,2011,vol. 44,p. 2276 - 2281.

18
[ 626-64-2 ]
[ 851786-15-7 ]
[ 1239352-59-0 ]

Yield	Reaction Conditions	Operation in experiment
> 93%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 0.5h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

19
[ 67-56-1 ]
[ 851786-15-7 ]
[ 1356240-60-2 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

20
[ 851786-15-7 ]
[ 71-41-0 ]
[ 1356240-70-4 ]

Yield	Reaction Conditions	Operation in experiment
60%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

21
[ 851786-15-7 ]
[ 109-86-4 ]
[ 1356240-55-5 ]

Yield	Reaction Conditions	Operation in experiment
92%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 1h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.
	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 1h;	The product 3 (773 mg, 1.0 mmol, compound 3) is dissolved in 10mL of DMF, was added methoxyethanol (384.5mg, 5.0mmol), and K2CO3(691.1mg, 5.0mmol), under heating to 80 C, the reaction was stirred for 1 hour. After completion of the reaction, the reaction solution was poured into 50mL water and the precipitate was collected by filtration, and the precipitate was dissolved in a mixed solvent of 50mL of dichloromethane and 50mL of water, the dichloromethane layer fraction was collected, dichloromethane was distilled off under reduced pressure to give purple black solid was columned on silica gel to give the product H60 4a.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.
[2]Patent: CN104045657,2017,B .Location in patent: Paragraph 0104-0105; 0107.

22
[ 851786-15-7 ]
[ 112-30-1 ]
[ 1356240-75-9 ]

Yield	Reaction Conditions	Operation in experiment
39%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 4h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

23
[ 851786-15-7 ]
[ 98-54-4 ]
[ 952684-26-3 ]

Yield	Reaction Conditions	Operation in experiment
95%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 1h;	1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimmethylformamide (DMF). To which 4-tert-butylphenol (75 mg, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1 hours. The reaction mixture was then powered into 50 mL of water and the red solid was then re-dissolved in 50 mL DCM and washed with 50 mL of 1N hydrochloric acid and then 50 mL of water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 5 as red solid (86.4 mg, 0.95 mmol, yield = 95%). 1H-NMR (400MHz, CDCl3) d ppm: 9.61 (d, J = 8.00 Hz, 2H), 8.60 (d, 8.40 Hz, 2H), 8.37 (s, 2H), 7.48 (d, J = 7.24 Hz, 2H), 7.12 (d, J = 7.50 Hz, 2H), 4.15 (m, J = 7.80 Hz, 8.01 Hz, 4H), 1.92 (s, 2H), 1.41-1.33 (m, J = 6.40 Hz, 16H), 1.25 (s, 18H), 0.99-0.90 (m, J = 6.40 Hz, 12H). 13C-NMR (100 MHz, CDCl3) d ppm: 163.7, 163.4, 162.9, 155.5, 152.7, 152.5, 148.4, 148.3, 133.4, 130.2, 129.1, 128.7, 127.7, 126.5, 125.0, 123.8, 123.7, 123.6, 122.6, 122.1, 119.5, 119.3, 114.9, 44.6, 44.5, 38.1, 34,7, 31.6, 30.9, 29.9, 28.9,24.2, 23.2,14.3, 10.8. TOF MS: m/z = 911.6 [M+H]+.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

24
[ 851786-15-7 ]
[ 589-18-4 ]
[ 1356240-97-5 ]

Yield	Reaction Conditions	Operation in experiment
61%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

25
[ 851786-15-7 ]
[ 873-75-6 ]
[ 1356240-88-4 ]

Yield	Reaction Conditions	Operation in experiment
77%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

26
[ 851786-15-7 ]
[ 26690-80-2 ]
[ 1356240-49-7 ]

Yield	Reaction Conditions	Operation in experiment
85%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 1h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

27
[ 851786-15-7 ]
[ 100-51-6 ]
[ 1356240-93-1 ]

Yield	Reaction Conditions	Operation in experiment
74%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.

28
[ 851786-15-7 ]
[ 71-36-3 ]
[ 1356240-65-7 ]

Yield	Reaction Conditions	Operation in experiment
60%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 4h;	A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.
	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 1h;	The product 3 (773.0mg, 1.0mmol) was dissolved in 15mL of DMF, was added n-butanol (370.6mg, 5mmol) and K2CO3(691.1mg, 5mmol), under heating to 80 C, the reaction was stirred for 1 hour. After completion of the reaction, the reaction solution was poured into 50mL water and the precipitate collected by filtration, dissolved in 50mL of methylene chloride and precipitated calcium mixed solvent of 50mL of water, the dichloromethane layer fraction was collected, dichloromethane was distilled off under reduced pressure to give purple black solid was columned on silica gel to give the product H60 4b.

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.
[2]Patent: CN104045657,2017,B .Location in patent: Paragraph 0111-0113.

29
[ 104-75-6 ]
[ 851786-15-7 ]

References: [1]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.
[2]Chemical Communications,2012,vol. 48,p. 3751 - 3753.
[3]Dalton Transactions,2013,vol. 42,p. 9595 - 9605.
[4]Patent: CN104045657,2017,B .

30
[ 82531-03-1 ]
[ 851786-15-7 ]

Yield	Reaction Conditions	Operation in experiment
41.86%	With bromine; In dichloromethane; at 50℃; for 48h;	(1) Synthesis of PBI-2Br molecule: Dissolve N, N-diisooctylamino-perylene diimide (10mmol, 6.15g) in 150mL of CH2Cl2 and slowly add 34mL Br2, stir at 50 C-cool to reflux for 48h,Remove the flask from the oil bath and wait for the reaction to reach room temperature, then pour the reaction solution into a 1000mL beaker.5 g of sodium thiosulfate was added to the mixture system and stirred overnight to remove unreacted bromine,After that, the mixture was vacuum filtered and washed three times with ultrapure water to obtain a dark red solid powder, which was dried in a vacuum drying oven at 50 C for 5 hours.Dissolve the crude brominated PBI product with dichloromethane, add silica gel to prepare the sample, and dissolve the crude brominated PBI product with dichloromethane.Add silica gel to mix sample, and separate by multiple times through column chromatography to obtain perylene diimide dibromide PBI-2Br (0.72g, 41.86%).
6.57 g	With bromine; In dichloromethane; at 50℃; for 24h;	3,4,9,10-perylene bisanhydride (1, 3.82 g, 10 mmol) and 2-ethylhexylamine (12.9 g, 100 mmol) were mixed with 100 mL pyridine. The resulted mixture was allowed to react under reflux for 2 days. Then, the mixture was poured into 1M hydrochloric acid aqueous solution (1 L) and the resulted red solid was filtered to give crude product (2). With further purification, 2 was dissolved into 500 mL of dichloromethane (DCM). To which 20 mL bromine was dropwise added. After addition of bromine, the mixture was then allowed to react for another 24 hours. The excess of bromine was removed by flow of N2 and the red solid was applied to chromatography with petroleum ether (60-90C) /DCM=1:10 as eluents to afford product (3) in a yield of 85% (6.57 g). 1H-NMR (400MHz, CDCl3) d ppm: 9.38 (d, J = 8.00 Hz, 2H), 8.81 (s, 2H), 8.60 (d, J = 8.00 Hz, 2H), 4.12 (m, J = 12.92 Hz, 8.00 Hz, 5.96 Hz, 12.92 Hz, 4H), 1.93 (s, 2H), 1.40 (m, J = 6.00 Hz, 6.40 Hz, 8H), 1.32 (m, J = 6.00 Hz, 4.00 Hz, 8H), 0.96 (m, J = 6.20 Hz, 2.80 Hz, 6H), 0.91 (m, J = 10.80 Hz, 5.20 Hz, 6H). 13C-NMR (100 MHz, CDCl3) d ppm: 163.6, 163.2, 162.7, 162.4, 138.2, 138.1, 133.1, 132.8, 132.7, 132.3, 130.1, 129.9, 129.2, 128.5, 128.1, 127.0, 123.4, 123.2, 122.8, 121.5, 121.7, 120.9, 44.6, 38.1, 30.9, 28.8, 24.2, 23.2, 14.2, 10.8. TOF MS: m/z = 773.1 [M+H]+.
	With bromine; In dichloromethane;Reflux;	The product is used without any treatment, was dissolved in 100mL of dichloromethane, heating under reflux, was added dropwise to 20mL of elemental bromine addition was completed, heating was continued at reflux overnight. Through a silica gel column with H60 to give the product 3.

References: [1]Journal of Polymer Science, Part A: Polymer Chemistry,2014,vol. 52,p. 1200 - 1215.
[2]Patent: CN110862393,2020,A .Location in patent: Paragraph 0057-0063.
[3]Chemical Communications,2012,vol. 48,p. 3751 - 3753.
[4]Tetrahedron Letters,2012,vol. 53,p. 1094 - 1097.
[5]Patent: CN104045657,2017,B .Location in patent: Paragraph 0104-0106.

31
[ 851786-15-7 ]
[ 1389336-63-3 ]

References: [1]Chemical Communications,2012,vol. 48,p. 3751 - 3753.

32
[ 851786-15-7 ]
[ 1372642-67-5 ]

References: [1]Chemical Communications,2012,vol. 48,p. 3751 - 3753.

33
[ 851786-15-7 ]
[ 109-73-9 ]
[ 1389336-62-2 ]

References: [1]Chemical Communications,2012,vol. 48,p. 3751 - 3753.
[2]Dalton Transactions,2013,vol. 42,p. 9595 - 9605.

34
[ 851786-15-7 ]
[ 1380210-13-8 ]
C₉₅H₁₀₈N₆O₄ [ No CAS ]

References: [1]European Journal of Organic Chemistry,2012,p. 2906 - 2915.

35
[ 851786-15-7 ]
[ 1380210-17-2 ]
C₉₉H₁₀₄N₁₀O₄ [ No CAS ]

References: [1]European Journal of Organic Chemistry,2012,p. 2906 - 2915.

Historical Records

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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[ 851786-15-7 ]

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Related Parent Nucleus of
[ 851786-15-7 ]

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H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 851786-15-7

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CAS No.: 851786-15-7

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Medicinal Chemistry

Application In Synthesis of [ 851786-15-7 ]

[ 851786-15-7 ] Synthesis Path-Downstream 1~35

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[ 851786-15-7 ]

Bromides

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[ 851786-15-7 ]

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{[proInfo.proName]}

CAS No.: 851786-15-7

{[proInfo.proName]}

CAS No.: 851786-15-7

Alternative Products

Product Details of [ 851786-15-7 ]

Safety of [ 851786-15-7 ]

Computational Chemistry of [ 851786-15-7 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 851786-15-7 ]

[ 851786-15-7 ] Synthesis Path-Downstream 1~35

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 851786-15-7 ]

Bromides

Amides

Related Parent Nucleus of [ 851786-15-7 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 851786-15-7 ]

Related Parent Nucleus of
[ 851786-15-7 ]