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3,4,9,10-Perylenetetracarboxylic diimide (81-33-4)

Identification
Name:3,4,9,10-Perylenetetracarboxylic diimide
Synonyms:3,4,9,l0-Perylenetetracarboxylicdiimide;C.I. 71129;C.I. Pigment Brown 26;C.I. Pigment Violet 29;EuvinylMaroon 478;Lumogen Black FK 4281;NSC 16842;PTCDI;PV-Fast Bordeaux B;Paliogen Red Violet FM;Perrindo Violet 29V4050;Perrindo Violet V 4050;Perylimid;Pigment Violet 29;3,4,9,10-Perylenetetracarboxylic3,4:9,10-diimide (6CI,7CI,8CI);3,4,9,10-Perylenetetracarboxylic acid diimide;Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone;
CAS:81-33-4
EINECS: 201-344-6
Molecular Formula: C24H10N2O4
Molecular Weight: 390.35
InChI: InChI=1/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
Molecular Structure: (C24H10N2O4) 3,4,9,l0-Perylenetetracarboxylicdiimide;C.I. 71129;C.I. Pigment Brown 26;C.I. Pigment Violet 29;Euvi...
Properties
Density:1.68 g/cm3
Refractive index:1.88
Appearance:Amaranthine uniform powder
Specification:

The systematic name of this chemical is isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone. With the CAS registry number 81-33-4, it is also named as 3,4,9,10-Perylenetetracarboxylic acid diimide. The product's categories are intermediates of dyes and pigments; organics; acid anhydrides, etc. (reagents for conducting polymer research); electroluminescence; fluorenes, etc. (reagent for high-performance polymer research); functional materials. The other registry number is 12236-71-4. Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone is amaranthine uniform powder which is used as important raw material in synthesis of Perylene dye and paint. And it is also used in metallic paint and polyester stoste coloring. In addition, people should not breathe dust and avoid contact with skin and eyes.

The other characteristics of Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone can be summarized as: (1)ACD/LogP: -0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.14; (4)ACD/LogD (pH 7.4): -0.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.95; (8)ACD/KOC (pH 7.4): 19.11; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.955; (13)Molar Refractivity: 112.65 cm3; (14)Molar Volume: 232.3 cm3; (15)Polarizability: 44.65×10-24 cm3; (16)Surface Tension: 96.3 dyne/cm; (17)Enthalpy of Vaporization: 119.39 kJ/mol; (18)Vapour Pressure: 4.28E-27 mmHg at 25°C; (19)Tautomer Count: 4; (20)Exact Mass: 390.064057; (21)MonoIsotopic Mass: 390.064057; (22)Topological Polar Surface Area: 92.3; (23)Heavy Atom Count: 30; (24)Complexity: 735.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C7c4c3c(ccc2c1ccc6c5c1c(c(c23)cc4)ccc5C(=O)NC6=O)C(=O)N7;
2. InChI:InChI=1/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30).

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