4-[23-methyl-10,15,20-tris(4-sulfophenyl)-21H-porphyrin-5-yl]benzenesulfonic acid

Systemtic Name: 4-[23-methyl-10,15,20-tris(4-sulfophenyl)-21H-porphyrin-5-yl]benzenesulfonic acid Openeye Name: 4-[23-methyl-10,15,20-tris(4-sulfophenyl)-21H-porphyrin-5-yl]benzenesulfonic acid CAS Name: 4-[23-methyl-10,15,20-tris(4-sulfophenyl)-21H-porphyrin-5-yl]benzenesulfonic acid IUPAC Name: 4-[23-methyl-10,15,20-tris(4-sulfophenyl)-21H-porphyrin-5-yl]benzenesulfonic acid Traditional Name: 4-[23-methyl-10,15,20-tris(4-sulfophenyl)-21H-porphin-5-yl]besylic acid Formula: C45H32N4O12S4 MolecularWeight: 949.01518

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=C1C(=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C2C6=CC=C(C=C6)S(=O)(=O)O)C=C5)C7=CC=C(C=C7)S(=O)(=O)O)N4)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O

Isomeric SMILES

CN1C2=CC=C1C(=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C2C6=CC=C(C=C6)S(=O)(=O)O)C=C5)C7=CC=C(C=C7)S(=O)(=O)O)N4)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O

InChI

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