disodium 5-[[4,6-bis(phenylsulfanyl)pyrimidin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(phenylsulfanyl)pyrimidin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate

Systemtic Name: disodium 5-[[4,6-bis(phenylsulfanyl)pyrimidin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(phenylsulfanyl)pyrimidin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate Openeye Name: disodium 5-[[4,6-bis(phenylsulfanyl)pyrimidin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(phenylsulfanyl)pyrimidin-2-yl]amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate CAS Name: disodium 5-[[4,6-bis(phenylthio)-2-pyrimidinyl]amino]-2-[(E)-2-[4-[[4,6-bis(phenylthio)-2-pyrimidinyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate IUPAC Name: disodium 5-[[4,6-bis(phenylsulfanyl)pyrimidin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(phenylsulfanyl)pyrimidin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate Traditional Name: disodium 5-[[4,6-bis(phenylthio)pyrimidin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(phenylthio)pyrimidin-2-yl]amino]-2-sulfonato-phenyl]vinyl]besylate Formula: C46H32N6Na2O6S6 MolecularWeight: 1003.15242

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SC2=CC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=CC(=N5)SC6=CC=CC=C6)SC7=CC=CC=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])SC8=CC=CC=C8.[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)SC2=CC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=CC(=N5)SC6=CC=CC=C6)SC7=CC=CC=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])SC8=CC=CC=C8.[Na+].[Na+]

InChI

InChI=1S/C46H34N6O6S6.2Na/c53-63(54,55)39-27-33(47-45-49-41(59-35-13-5-1-6-14-35)29-42(50-45)60-36-15-7-2-8-16-36)25-23-31(39)21-22-32-24-26-34(28-40(32)64(56,57)58)48-46-51-43(61-37-17-9-3-10-18-37)30-44(52-46)62-38-19-11-4-12-20-38;;/h1-30H,(H,47,49,50)(H,48,51,52)(H,53,54,55)(H,56,57,58);;/q;2*+1/p-2/b22-21+;;