(4Z)-4-[[5-[[4-[(4Z)-3-methyl-5-oxidanylidene-4-[[2-sulfo-5-[[2,5,6-tris(chloranyl)pyrimidin-4-yl]amino]phenyl]hydrazinylidene]pyrazol-1-yl]phenyl]carbonylamino]-2-sulfo-phenyl]hydrazinylidene]-5-oxidanylidene-1-(4-sulfophenyl)pyrazole-3-carboxylic acid

Systemtic Name: (4Z)-4-[[5-[[4-[(4Z)-3-methyl-5-oxidanylidene-4-[[2-sulfo-5-[[2,5,6-tris(chloranyl)pyrimidin-4-yl]amino]phenyl]hydrazinylidene]pyrazol-1-yl]phenyl]carbonylamino]-2-sulfo-phenyl]hydrazinylidene]-5-oxidanylidene-1-(4-sulfophenyl)pyrazole-3-carboxylic acid Openeye Name: (4Z)-4-[[5-[[4-[(4Z)-3-methyl-5-oxo-4-[[2-sulfo-5-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]hydrazono]pyrazol-1-yl]benzoyl]amino]-2-sulfo-phenyl]hydrazono]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid CAS Name: (4Z)-4-[[5-[[[4-[(4Z)-3-methyl-5-oxo-4-[[2-sulfo-5-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]hydrazinylidene]-1-pyrazolyl]phenyl]-oxomethyl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxo-1-(4-sulfophenyl)-3-pyrazolecarboxylic acid IUPAC Name: (4Z)-4-[[5-[[4-[(4Z)-3-methyl-5-oxo-4-[[2-sulfo-5-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]hydrazinylidene]pyrazol-1-yl]benzoyl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid Traditional Name: (4Z)-5-keto-4-[[5-[[4-[(4Z)-5-keto-3-methyl-4-[[2-sulfo-5-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]hydrazono]-2-pyrazolin-1-yl]benzoyl]amino]-2-sulfo-phenyl]hydrazono]-1-(4-sulfophenyl)-2-pyrazoline-3-carboxylic acid Formula: C37H25Cl3N12O14S3 MolecularWeight: 1064.2204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=NNC2=C(C=CC(=C2)NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)C4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)S(=O)(=O)O)NN=C6C(=NN(C6=O)C7=CC=C(C=C7)S(=O)(=O)O)C(=O)O

Isomeric SMILES

CC\1=NN(C(=O)/C1=N\NC2=C(C=CC(=C2)NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)C4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)S(=O)(=O)O)N/N=C\6/C(=NN(C6=O)C7=CC=C(C=C7)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C37H25Cl3N12O14S3/c1-16-28(47-45-23-14-18(4-12-25(23)68(61,62)63)41-32-27(38)31(39)43-37(40)44-32)34(54)51(49-16)20-6-2-17(3-7-20)33(53)42-19-5-13-26(69(64,65)66)24(15-19)46-48-29-30(36(56)57)50-52(35(29)55)21-8-10-22(11-9-21)67(58,59)60/h2-15,45-46H,1H3,(H,42,53)(H,56,57)(H,41,43,44)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b47-28-,48-29-