Direct Black 91
[CAS# 6739-62-4]

Identification

• Name: Direct Black 91
• Synonyms: Trisodium 2-[[(6E)-2-Amino-6-[[4-[4-[(N'z)-N'-(3-Carboxylato-4-Oxo-1-Cyclohexa-2,5-Dienylidene)Hydrazino]-3-Methoxy-Phenyl]-2-Methoxy-Phenyl]Hydrazono]-5-Oxo-7-Sulfonato-1-Naphthyl]Azo]-5-Nitro-Benzoate; Trisodium 2-[[(6E)-2-Amino-6-[[4-[4-[(N'z)-N'-(3-Carboxylato-4-Oxo-1-Cyclohexa-2,5-Dienylidene)Hydrazino]-3-Methoxyphenyl]-2-Methoxyphenyl]Hydrazono]-5-Oxo-7-Sulfonato-1-Naphthyl]Azo]-5-Nitrobenzoate; Trisodium 2-[[(6E)-2-Amino-6-[[4-[4-[(N'z)-N'-(3-Carboxylato-4-Keto-1-Cyclohexa-2,5-Dienylidene)Hydrazino]-3-Methoxy-Phenyl]-2-Methoxy-Phenyl]Hydrazono]-5-Keto-7-Sulfonato-1-Naphthyl]Azo]-5-Nitro-Benzoate
• Molecular Formula: C₃₈H₂₅N₈Na₃O₁₃S
• Molecular Weight: 902.69
• CAS Registry Number: 6739-62-4
• EINECS: 229-801-5
• SMILES: C2=CC(=C(N=NC1=C(C=C([N+]([O-])=O)C=C1)C([O-])=O)C6=C2C(=O)C(=N/NC5=C(OC)C=C(C4=CC(=C(N\N=C3/C=C(C(=O)C=C3)C([O-])=O)C=C4)OC)C=C5)\C(=C6)[S]([O-])(=O)=O)N.[Na+].[Na+].[Na+]
• InChI: 1S/C38H28N8O13S.3Na/c1-58-31-13-18(3-9-28(31)42-40-20-5-12-30(47)25(15-20)38(51)52)19-4-10-29(32(14-19)59-2)43-45-35-33(60(55,56)57)17-23-22(36(35)48)7-8-26(39)34(23)44-41-27-11-6-21(46(53)54)16-24(27)37(49)50;;;/h3-17,42-43H,39H2,1-2H3,(H,49,50)(H,51,52)(H,55,56,57);;;/q;3*+1/p-3/b40-20-,44-41?,45-35-
• InChIKey: RWXGJAUOSIDLFZ-DFVYYCNCSA-K