copper 5-methoxy-2-[10,15,20-tris(4-methoxy-2-sulfo-phenyl)porphyrin-22,23-diid-5-yl]benzenesulfonic acid

Systemtic Name: copper 5-methoxy-2-[10,15,20-tris(4-methoxy-2-sulfo-phenyl)porphyrin-22,23-diid-5-yl]benzenesulfonic acid Openeye Name: copper 5-methoxy-2-[10,15,20-tris(4-methoxy-2-sulfo-phenyl)porphyrin-22,23-diid-5-yl]benzenesulfonic acid CAS Name: copper 5-methoxy-2-[10,15,20-tris(4-methoxy-2-sulfophenyl)-5-porphyrin-22,23-diidyl]benzenesulfonic acid IUPAC Name: copper 5-methoxy-2-[10,15,20-tris(4-methoxy-2-sulfophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonic acid Traditional Name: cupric 5-methoxy-2-[10,15,20-tris(4-methoxy-2-sulfo-phenyl)porphine-22,23-diid-5-yl]besylic acid Formula: C48H36CuN4O16S4 MolecularWeight: 1116.62264

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7)OC)S(=O)(=O)O)C8=C(C=C(C=C8)OC)S(=O)(=O)O)C9=C(C=C(C=C9)OC)S(=O)(=O)O)[N-]3)S(=O)(=O)O.[Cu+2]

Isomeric SMILES

COC1=CC(=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7)OC)S(=O)(=O)O)C8=C(C=C(C=C8)OC)S(=O)(=O)O)C9=C(C=C(C=C9)OC)S(=O)(=O)O)[N-]3)S(=O)(=O)O.[Cu+2]

InChI

InChI=1S/C48H36N4O16S4.Cu/c1-65-25-5-9-29(41(21-25)69(53,54)55)45-33-13-15-35(49-33)46(30-10-6-26(66-2)22-42(30)70(56,57)58)37-17-19-39(51-37)48(32-12-8-28(68-4)24-44(32)72(62,63)64)40-20-18-38(52-40)47(36-16-14-34(45)50-36)31-11-7-27(67-3)23-43(31)71(59,60)61;/h5-24H,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);/q-2;+2