4-[24-methyl-17,18,20-tris(4-sulfophenyl)-21H-porphyrin-2-yl]benzenesulfonic acid

Systemtic Name: 4-[24-methyl-17,18,20-tris(4-sulfophenyl)-21H-porphyrin-2-yl]benzenesulfonic acid Openeye Name: 4-[24-methyl-17,18,20-tris(4-sulfophenyl)-21H-porphyrin-2-yl]benzenesulfonic acid CAS Name: 4-[24-methyl-17,18,20-tris(4-sulfophenyl)-21H-porphyrin-2-yl]benzenesulfonic acid IUPAC Name: 4-[24-methyl-17,18,20-tris(4-sulfophenyl)-21H-porphyrin-2-yl]benzenesulfonic acid Traditional Name: 4-[24-methyl-17,18,20-tris(4-sulfophenyl)-21H-porphin-2-yl]besylic acid Formula: C45H32N4O12S4 MolecularWeight: 949.01518

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=C1C(=C3C(=CC(=CC4=NC(=CC5=NC(=C2)C=C5)C=C4)N3)C6=CC=C(C=C6)S(=O)(=O)O)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

Isomeric SMILES

CN1C2=C(C(=C1C(=C3C(=CC(=CC4=NC(=CC5=NC(=C2)C=C5)C=C4)N3)C6=CC=C(C=C6)S(=O)(=O)O)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

InChI

InChI=1S/C45H32N4O12S4/c1-49-40-25-33-13-12-31(47-33)22-30-10-11-32(46-30)23-34-24-39(26-2-14-35(15-3-26)62(50,51)52)44(48-34)43(29-8-20-38(21-9-29)65(59,60)61)45(49)42(28-6-18-37(19-7-28)64(56,57)58)41(40)27-4-16-36(17-5-27)63(53,54)55/h2-25,48H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)