[3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl] 4-methylbenzenesulfonate Openeye Name: [3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl] ester IUPAC Name: [3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(10,15,20-triphenyl-21,22-dihydroporphin-5-yl)phenyl] ester Formula: C51H36N4O3S MolecularWeight: 784.92154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C3=C4C=CC(=C(C5=NC(=C(C6=NC(=C(C7=CC=C3N7)C8=CC=CC=C8)C=C6)C9=CC=CC=C9)C=C5)C1=CC=CC=C1)N4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C3=C4C=CC(=C(C5=NC(=C(C6=NC(=C(C7=CC=C3N7)C8=CC=CC=C8)C=C6)C9=CC=CC=C9)C=C5)C1=CC=CC=C1)N4

InChI

InChI=1S/C51H36N4O3S/c1-33-20-22-39(23-21-33)59(56,57)58-38-19-11-18-37(32-38)51-46-30-28-44(54-46)49(35-14-7-3-8-15-35)42-26-24-40(52-42)48(34-12-5-2-6-13-34)41-25-27-43(53-41)50(36-16-9-4-10-17-36)45-29-31-47(51)55-45/h2-32,54-55H,1H3