2,4-dimethyl-3-[10,15,20-tris(2,6-dimethyl-3-sulfo-phenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid

Systemtic Name: 2,4-dimethyl-3-[10,15,20-tris(2,6-dimethyl-3-sulfo-phenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid Openeye Name: 2,4-dimethyl-3-[10,15,20-tris(2,6-dimethyl-3-sulfo-phenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid CAS Name: 2,4-dimethyl-3-[10,15,20-tris(2,6-dimethyl-3-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid IUPAC Name: 2,4-dimethyl-3-[10,15,20-tris(2,6-dimethyl-3-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid Traditional Name: 2,4-dimethyl-3-[10,15,20-tris(2,6-dimethyl-3-sulfo-phenyl)-21,24-dihydroporphin-5-yl]besylic acid Formula: C52H46N4O12S4 MolecularWeight: 1047.20124

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)S(=O)(=O)O)C)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=CC(=C7C)S(=O)(=O)O)C)C8=C(C=CC(=C8C)S(=O)(=O)O)C)C9=C(C=CC(=C9C)S(=O)(=O)O)C)N3

Isomeric SMILES

CC1=C(C(=C(C=C1)S(=O)(=O)O)C)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=CC(=C7C)S(=O)(=O)O)C)C8=C(C=CC(=C8C)S(=O)(=O)O)C)C9=C(C=CC(=C9C)S(=O)(=O)O)C)N3

InChI

InChI=1S/C52H46N4O12S4/c1-25-9-21-41(69(57,58)59)29(5)45(25)49-33-13-15-35(53-33)50(46-26(2)10-22-42(30(46)6)70(60,61)62)37-17-19-39(55-37)52(48-28(4)12-24-44(32(48)8)72(66,67)68)40-20-18-38(56-40)51(36-16-14-34(49)54-36)47-27(3)11-23-43(31(47)7)71(63,64)65/h9-24,53-54H,1-8H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)