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2-Naphthalenecarboxamide,3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-N-phenyl- (6410-29-3)

Identification
Name:2-Naphthalenecarboxamide,3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-N-phenyl-
Synonyms:2-Naphthalenecarboxamide,3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-N-phenyl- (9CI);C.I. Pigment Red 32 (8CI);C.I. 12320;Naftol Red Dark;Pigment Red 32;PolymoRed FR;Vulcan Fast Rubine B;2-Naphthalenecarboxamide, 3-hydroxy-4-((2-methoxy-5-((phenylamino)carbonyl)phenyl)azo)-N-phenyl-;4-((5-(Anilino)carbonyl-2-methoxyphenyl)azo)-3-hydroxy-N-phenylnaphthalene-2-carboxamide;
CAS:6410-29-3
EINECS: 229-099-0
Molecular Formula: C31H24N4O4
Molecular Weight: 516.55
InChI: InChI=1/C31H24N4O4/c1-39-27-17-16-21(30(37)32-22-11-4-2-5-12-22)19-26(27)34-35-28-24-15-9-8-10-20(24)18-25(29(28)36)31(38)33-23-13-6-3-7-14-23/h2-19,34H,1H3,(H,32,37)(H,33,38)/b35-28-
Molecular Structure: (C31H24N4O4) 2-Naphthalenecarboxamide,3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-N-phenyl- (9CI...
Properties
Density:1.27
Refractive index:1.656
Specification:

The IUPAC name Pigment Red 32 of is (4Z)-4-[[2-Methoxy-5-(phenylcarbamoyl)phenyl]hydrazinylidene]-3-oxo-N-phenylnaphthalene-2-carboxamide. With the CAS registry number 6410-29-3, it is also named as 4-((5-(Anilino)carbonyl-2-methoxyphenyl)azo)-3-hydroxy-N-phenylnaphthalene-2-carboxamide. The product's molecular formula is C31H24N4O4 and its molecular weight is 516.55. 

The other characteristics of Pigment Red 32 can be summarized as: (1)EINECS: 229-099-0; (2)ACD/LogP: 4.51; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 6; (5)ACD/LogD (pH 7.4): 6; (6)ACD/BCF (pH 5.5): 10458; (7)ACD/BCF (pH 7.4): 10258; (8)ACD/KOC (pH 5.5): 26222; (9)ACD/KOC (pH 7.4): 25721; (10)H bond acceptors: 8; (11)H bond donors: 3; (12)Freely Rotating Bonds: 7; (13)XLogP3-AA: 5.5; (14)Rotatable Bond Count: 7; (15)Tautomer Count: 16; (16)Exact Mass: 516.179755; (17)MonoIsotopic Mass: 516.179755; (18)Heavy Atom Count: 39; (19)Complexity: 950; (20)Polar Surface Area: 108.89 Å2; (21)Index of Refraction: 1.656; (22)Molar Refractivity: 148.651 cm3; (23)Molar Volume: 404.593 cm3; (24)Polarizability: 58.93×10-24cm3; (25)Surface Tension: 51.717 dyne/cm; (26)Density: 1.277 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Nc1ccccc1)c2cc(c(OC)cc2)N/N=C4/c5ccccc5/C=C(/C(=O)Nc3ccccc3)C4=O
(2)InChI:InChI=1/C31H24N4O4/c1-39-27-17-16-21(30(37)32-22-11-4-2-5-12-22)19-26(27)34-35-28-24-15-9-8-10-20(24)18-25(29(28)36)31(38)33-23-13-6-3-7-14-23/h2-19,34H,1H3,(H,32,37)(H,33,38)/b35-28-
(3)InChIKey:ZYMGGDVEEHLLDZ-NUDFZHEQBX
(4)Std. InChI:InChI=1S/C31H24N4O4/c1-39-27-17-16-21(30(37)32-22-11-4-2-5-12-22)19-26(27)34-35-28-24-15-9-8-10-20(24)18-25(29(28)36)31(38)33-23-13-6-3-7-14-23/h2-19,34H,1H3,(H,32,37)(H,33,38)/b35-28-
(5)Std. InChIKey:ZYMGGDVEEHLLDZ-NUDFZHEQSA-N

Safety Data
 

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