3-[[3-[[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-pyrazol-3-yl]diazenyl]-6-[1,3-benzothiazol-2-yl-(2,4,6-trimethyl-3-sulfo-phenyl)amino]-4-methyl-pyridin-2-yl]amino]-2,4,6-trimethyl-benzenesulfonic acid

Systemtic Name: 3-[[3-[[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-pyrazol-3-yl]diazenyl]-6-[1,3-benzothiazol-2-yl-(2,4,6-trimethyl-3-sulfo-phenyl)amino]-4-methyl-pyridin-2-yl]amino]-2,4,6-trimethyl-benzenesulfonic acid Openeye Name: 3-[[3-[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-pyrazol-3-yl]azo-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfo-anilino]-4-methyl-2-pyridyl]amino]-2,4,6-trimethyl-benzenesulfonic acid CAS Name: 3-[[3-[[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-3-pyrazolyl]azo]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid IUPAC Name: 3-[[3-[[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyanopyrazol-3-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methylpyridin-2-yl]amino]-2,4,6-trimethylbenzenesulfonic acid Traditional Name: 3-[[3-[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-pyrazol-3-yl]azo-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfo-anilino]-4-methyl-2-pyridyl]amino]-2,4,6-trimethyl-besylic acid Formula: C46H44N10O6S4 MolecularWeight: 961.16496

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1NC2=C(C(=CC(=N2)N(C3=C(C(=C(C=C3C)C)S(=O)(=O)O)C)C4=NC5=CC=CC=C5S4)C)N=NC6=C(C(=NN6C7=NC8=CC=CC=C8S7)C(C)(C)C)C#N)C)S(=O)(=O)O)C

Isomeric SMILES

CC1=CC(=C(C(=C1NC2=C(C(=CC(=N2)N(C3=C(C(=C(C=C3C)C)S(=O)(=O)O)C)C4=NC5=CC=CC=C5S4)C)N=NC6=C(C(=NN6C7=NC8=CC=CC=C8S7)C(C)(C)C)C#N)C)S(=O)(=O)O)C

InChI

InChI=1S/C46H44N10O6S4/c1-23-19-26(4)39(65(57,58)59)28(6)36(23)51-42-37(52-53-43-30(22-47)41(46(8,9)10)54-56(43)45-49-32-16-12-14-18-34(32)64-45)24(2)21-35(50-42)55(44-48-31-15-11-13-17-33(31)63-44)38-25(3)20-27(5)40(29(38)7)66(60,61)62/h11-21H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)