2-[(1-{4-[2-(4-{[4-Anilino-6-({4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-2-sulfophenyl)vinyl]-3-sulfophenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)diazenyl]-5 -sulfobenzoic acid
[CAS# 94159-09-8]

Identification

• Name: 2-[(1-{4-[2-(4-{[4-Anilino-6-({4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-2-sulfophenyl)vinyl]-3-sulfophenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)diazenyl]-5 -sulfobenzoic acid
• Synonyms: Benzoic acid, 2-[[1-[4-[2-[4-[[4-[[4-[(3-carboxy-4-hydroxyphenyl)azo]phenyl]amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-5-sulfo-
• Molecular Formula: C₄₇H₃₆N₁₂O₁₅S₃
• Molecular Weight: 1105.06
• CAS Registry Number: 94159-09-8
• EINECS: 303-184-3
• SMILES: OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)Nc4nc(Nc3ccccc3)nc(n4)Nc8ccc(C=Cc5ccc(cc5S(O)(=O)=O)N7/N=C(/C)C(N=Nc6ccc(cc6C(O)=O)S(O)(=O)=O)C7=O)c(c8)S(O)(=O)=O
• InChI: 1S/C47H36N12O15S3/c1-25-41(57-56-37-19-18-34(75(66,67)68)24-35(37)43(62)63)42(61)59(58-25)33-17-10-27(40(23-33)77(72,73)74)8-7-26-9-11-31(22-39(26)76(69,70)71)50-47-52-45(48-28-5-3-2-4-6-28)51-46(53-47)49-29-12-14-30(15-13-29)54-55-32-16-20-38(60)36(21-32)44(64)65/h2-24,41,60H,1H3,(H,62,63)(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H3,48,49,50,51,52,53)
• InChIKey: WDPUTVMCEHVBRT-UHFFFAOYSA-N

Properties

• Density: 1.687g/cm³ (Cal.)