cobalt(2+); 2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfo-phenyl)porphyrin-22,23-diid-5-yl]benzenesulfonic acid

Systemtic Name: cobalt(2+); 2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfo-phenyl)porphyrin-22,23-diid-5-yl]benzenesulfonic acid Openeye Name: cobaltous 2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfo-phenyl)porphyrin-22,23-diid-5-yl]benzenesulfonic acid CAS Name: cobalt(2+); 2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfophenyl)-5-porphyrin-22,23-diidyl]benzenesulfonic acid IUPAC Name: cobalt(2+); 2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfophenyl)porphyrin-22,23-diid-5-yl]benzenesulfonic acid Traditional Name: cobaltous 2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfo-phenyl)porphine-22,23-diid-5-yl]besylic acid Formula: C56H52CoN4O12S4 MolecularWeight: 1160.22488

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C(=C(C=C7C)C)S(=O)(=O)O)C)C8=C(C(=C(C=C8C)C)S(=O)(=O)O)C)C9=C(C(=C(C=C9C)C)S(=O)(=O)O)C)[N-]3)C)S(=O)(=O)O)C.[Co+2]

Isomeric SMILES

CC1=CC(=C(C(=C1C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C(=C(C=C7C)C)S(=O)(=O)O)C)C8=C(C(=C(C=C8C)C)S(=O)(=O)O)C)C9=C(C(=C(C=C9C)C)S(=O)(=O)O)C)[N-]3)C)S(=O)(=O)O)C.[Co+2]

InChI

InChI=1S/C56H52N4O12S4.Co/c1-25-21-29(5)53(73(61,62)63)33(9)45(25)49-37-13-15-39(57-37)50(46-26(2)22-30(6)54(34(46)10)74(64,65)66)41-17-19-43(59-41)52(48-28(4)24-32(8)56(36(48)12)76(70,71)72)44-20-18-42(60-44)51(40-16-14-38(49)58-40)47-27(3)23-31(7)55(35(47)11)75(67,68)69;/h13-24H,1-12H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);/q-2;+2