4-methylbenzenesulfonate; 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin

Systemtic Name: 4-methylbenzenesulfonate; 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin Openeye Name: 4-methylbenzenesulfonate; 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin CAS Name: 4-methylbenzenesulfonate; 5,10,15,20-tetrakis(1-methyl-2-pyridin-1-iumyl)-21,22-dihydroporphyrin IUPAC Name: 4-methylbenzenesulfonate; 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin Traditional Name: 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphine tetratosylate Formula: C72H66N8O12S4 MolecularWeight: 1363.60084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7C)C8=CC=CC=[N+]8C)C9=CC=CC=[N+]9C)N3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7C)C8=CC=CC=[N+]8C)C9=CC=CC=[N+]9C)N3

InChI

InChI=1S/C44H37N8.4C7H8O3S/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-28H,1-4H3,(H,45,46,47,48);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3