Name: N,N'-DI(2-PHENYLETHYL)-PERYLENE-TETRACARBONIC ACID, AMIDE
SKU: 67075-37-0

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Basic Information

Molecular Structure:
CAS No.:	67075-37-0
Name:	N,N'-DI(2-PHENYLETHYL)-PERYLENE-TETRACARBONIC ACID, AMIDE
Article Data:	5

Formula:	C₄₀H₂₆N₂O₄
Molecular Weight:	598.657
Synonyms:	Anthra(2,1,9-def:6,5,10-def)diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(2-phenylethyl)-;2,9-Bis(2-phenylethyl)anthra(2,1,9-def:6,5,10-def)diisoquinoline-1,3,8,10(2H,9H)-tetrone;
EINECS:	266-564-7
Density:	1.428 g/cm³
Melting Point:	415-420°C

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Specification

The Anthra[2, 1, 9-def: 6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetrone, 2, 9-bis(2-phenylethyl)-, with the CAS registry number 67075-37-0, is also known as Anthra(2, 1, 9-def:6, 5, 10-def)diisoquinoline-1, 3, 8, 10(2H, 9H)-tetrone, 2, 9-bis(2-phenylethyl)-. It belongs to the product categories of Organics; Electronic. Its EINECS registry number is 266-564-7. This chemical's molecular formula is C₄₀H₂₆N₂O₄ and molecular weight is 598.65. What's more, its systematic name is 2, 9-Bis(2-phenylethyl)isoquino[4', 5', 6': 6, 5, 10]anthra[2, 1, 9-def]isoquinoline-1, 3, 8, 10(2H, 9H)-tetrone.

Physical properties about Anthra[2, 1, 9-def: 6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetrone, 2, 9-bis(2-phenylethyl)- are: (1)ACD/LogP: 6.26; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.26; (4)ACD/LogD (pH 7.4): 6.26; (5)ACD/BCF (pH 5.5): 33605.33; (6)ACD/BCF (pH 7.4): 33605.33; (7)ACD/KOC (pH 5.5): 60476.57; (8)ACD/KOC (pH 7.4): 60476.57; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 74.76 Å²; (13)Index of Refraction: 1.809; (14)Molar Refractivity: 180.71 cm³; (15)Molar Volume: 418.9 cm³; (16)Polarizability: 71.64×10^-24 cm³; (17)Surface Tension: 74.8 dyne/cm; (18)Density: 1.428 g/cm³.

Preparation of Anthra[2, 1, 9-def: 6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetrone, 2, 9-bis(2-phenylethyl)-: this chemical is prepared by reaction of Perylene-3, 4, 9, 10-tetracarboxylic acid-3, 4; 9, 10-dianhydride with Phenethylamine. The reaction can use various solvents. The reaction time is 30 minutes with reaction temperature of 202 °C. The yield is about 91 %.

The Anthra[2, 1, 9-def: 6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetrone, 2, 9-bis(2-phenylethyl)- can be obtained by Perylene-3, 4, 9, 10-tetracarboxylic acid-3, 4; 9, 10-dianhydride and Phenethylamine.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C8c4c3c(ccc2c1ccc6c5c1c(c(c23)cc4)ccc5C(=O)N(C6=O)CCc7ccccc7)C(=O)N8CCc9ccccc9
(2) InChI: InChI=1/C40H26N2O4/c43-37-29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)22-20-24-9-5-2-6-10-24)18-14-28(34(27)36)26-12-16-30(35(29)33(25)26)38(44)41(37)21-19-23-7-3-1-4-8-23/h1-18H,19-22H2
(3) InChIKey: IIKSFQIOFHBWSO-UHFFFAOYAN