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

Systemtic Name: 4-[17-pyridin-4-yl-18,20-bis(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate Openeye Name: 4-[17-(4-pyridyl)-18,20-bis(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate CAS Name: 4-[17-pyridin-4-yl-18,20-bis(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate IUPAC Name: 4-[17-pyridin-4-yl-18,20-bis(4-sulfonatophenyl)-21,22-dihydroporphyrin-2-yl]benzenesulfonate Traditional Name: 4-[17-(4-pyridyl)-18,20-bis(4-sulfonatophenyl)-21,22-dihydroporphin-2-yl]besylate Formula: C43H26N5O9S3-3 MolecularWeight: 852.88964

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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=NC=C7)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=NC=C7)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/C43H29N5O9S3/c49-58(50,51)34-11-1-25(2-12-34)37-23-33-22-31-8-7-29(45-31)21-30-9-10-32(46-30)24-38-39(28-17-19-44-20-18-28)40(26-3-13-35(14-4-26)59(52,53)54)43(48-38)41(42(37)47-33)27-5-15-36(16-6-27)60(55,56)57/h1-24,45,47H,(H,49,50,51)(H,52,53,54)(H,55,56,57)/p-3