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6247-46-7

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Basic Information
CAS No.: 6247-46-7
Name: Vat brown 25
Molecular Structure:
Molecular Structure of 6247-46-7 (Vat brown 25)
Formula: C43H25N3O7
Molecular Weight: 695.687
Synonyms: 5H-Dinaphtho[2,3-a:2',3'-i]carbazole-5,10,15,17-tetrone,4,9-dibenzamido-1-methoxy- (7CI);C.I. Vat brown 25;Carbanthrene red brown 5R;Fenanthren red brown 5R;Benzamide,N,N'-(10,15,16,17-tetrahydro-1-methoxy-5,10,15,17-tetraoxo-5H-dinaphtho[2,3-a:2',3'-i]carbazole-4,9-diyl)bis-(8CI,9CI);
EINECS: 228-367-4
Density: 1.522 g/cm3
Boiling Point: 700.85°C (rough estimate)
PSA: 151.50000
LogP: 7.53110
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Specification

The Vat brown 25, with the CAS registry number 6247-46-7, is also known as Carbanthrene red brown 5R. Its EINECS registry number is 228-367-4. This chemical's molecular formula is C43H25N3O7 and molecular weight is 695.6745. What's more, its systematic name is N, N'-(1-Methoxy-5, 10, 15, 17-tetraoxo-10, 15, 16, 17-tetrahydro-5H-dinaphtho[2, 3-a: 2', 3'-i]carbazole-4, 9-diyl)dibenzamide. Besides, this chemical’s classification code is Skin / Eye Irritant.

Physical properties about Vat brown 25 are: (1)ACD/LogP: 6.86; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.86; (4)ACD/LogD (pH 7.4): 6.86; (5)ACD/BCF (pH 5.5): 96484.06; (6)ACD/BCF (pH 7.4): 96463.62; (7)ACD/KOC (pH 5.5): 128662.58; (8)ACD/KOC (pH 7.4): 128635.31; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 123.06 Å2; (13)Index of Refraction: 1.809; (14)Molar Refractivity: 197.03 cm3; (15)Molar Volume: 456.9 cm3; (16)Polarizability: 78.1×10-24 cm3; (17)Surface Tension: 84.4 dyne/cm; (18)Density: 1.522 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccccc1)Nc7cc6c5c(c4C(=O)c3c(OC)ccc(NC(=O)c2ccccc2)c3C(=O)c4cc5)nc6c9c7C(=O)c8ccccc8C9=O
(2) InChI: InChI=1/C43H25N3O7/c1-53-30-19-18-28(44-42(51)21-10-4-2-5-11-21)32-34(30)41(50)31-26(40(32)49)17-16-23-27-20-29(45-43(52)22-12-6-3-7-13-22)33-35(37(27)46-36(23)31)39(48)25-15-9-8-14-24(25)38(33)47/h2-20,46H,1H3,(H,44,51)(H,45,52)
(3) InChIKey: RPQNSJZVMKWIRT-UHFFFAOYAP