copper 4-[23-methyl-10,15,20-tris(4-sulfonatophenyl)-21H-porphyrin-5-yl]benzenesulfonate hydroxide

Systemtic Name: copper 4-[23-methyl-10,15,20-tris(4-sulfonatophenyl)-21H-porphyrin-5-yl]benzenesulfonate hydroxide Openeye Name: copper 4-[23-methyl-10,15,20-tris(4-sulfonatophenyl)-21H-porphyrin-5-yl]benzenesulfonate hydroxide CAS Name: copper 4-[23-methyl-10,15,20-tris(4-sulfonatophenyl)-21H-porphyrin-5-yl]benzenesulfonate hydroxide IUPAC Name: copper 4-[23-methyl-10,15,20-tris(4-sulfonatophenyl)-21H-porphyrin-5-yl]benzenesulfonate hydroxide Traditional Name: cupric 4-[23-methyl-10,15,20-tris(4-sulfonatophenyl)-21H-porphin-5-yl]besylate hydroxide Formula: C45H29CuN4O13S4-3 MolecularWeight: 1025.53676

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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-].[OH-].[Cu+2]

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-].[OH-].[Cu+2]

InChI

InChI=1S/C45H32N4O12S4.Cu.H2O/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);;1H2/q;+2;/p-5