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

Systemtic Name: 2-[17,18,20-tris(2-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate Openeye Name: 2-[17,18,20-tris(2-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate CAS Name: 2-[17,18,20-tris(2-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate IUPAC Name: 2-[17,18,20-tris(2-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate Traditional Name: 2-[17,18,20-tris(2-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=C(C(=C1)C2=C3C(=C4C(=C(C(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6)C7=CC=CC=C7S(=O)(=O)[O-])C8=CC=CC=C8S(=O)(=O)[O-])C9=CC=CC=C9S(=O)(=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)C2=C3C(=C4C(=C(C(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6)C7=CC=CC=C7S(=O)(=O)[O-])C8=CC=CC=C8S(=O)(=O)[O-])C9=CC=CC=C9S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

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