4-[17,18,20-tris(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate

Systemtic Name: 4-[17,18,20-tris(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate Openeye Name: 4-[17,18,20-tris(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate CAS Name: 4-[17,18,20-tris(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate IUPAC Name: 4-[17,18,20-tris(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate Traditional Name: 4-[17,18,20-tris(4-sulfonatophenyl)-21,22-dihydroporphin-2-yl]besylate Formula: C44H26N4O12S4-4 MolecularWeight: 930.95684

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C3C(=C4C(=C(C(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6)C7=CC=C(C=C7)S(=O)(=O)[O-])C8=CC=C(C=C8)S(=O)(=O)[O-])C9=CC=C(C=C9)S(=O)(=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C2=C3C(=C4C(=C(C(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6)C7=CC=C(C=C7)S(=O)(=O)[O-])C8=CC=C(C=C8)S(=O)(=O)[O-])C9=CC=C(C=C9)S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C44H30N4O12S4/c49-61(50,51)34-13-1-25(2-14-34)38-23-33-22-31-10-9-29(45-31)21-30-11-12-32(46-30)24-39-40(26-3-15-35(16-4-26)62(52,53)54)41(27-5-17-36(18-6-27)63(55,56)57)44(48-39)42(43(38)47-33)28-7-19-37(20-8-28)64(58,59)60/h1-24,45,47H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-4