tetrasodium; cobalt(2+); 4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate

Systemtic Name: tetrasodium; cobalt(2+); 4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate Openeye Name: cobaltous tetrasodium 4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate CAS Name: tetrasodium; cobalt(2+); 4-[10,15,20-tris(4-sulfonatophenyl)-5-porphyrin-22,23-diidyl]benzenesulfonate IUPAC Name: tetrasodium; cobalt(2+); 4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonate Traditional Name: cobaltous tetrasodium 4-[10,15,20-tris(4-sulfonatophenyl)porphine-22,23-diid-5-yl]besylate Formula: C44H24CoN4Na4O12S4 MolecularWeight: 1079.83324

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)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-])[N-]3)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Co+2]

Isomeric SMILES

C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)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-])[N-]3)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Co+2]

InChI

InChI=1S/C44H28N4O12S4.Co.4Na/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;/q-2;+2;4*+1/p-4