S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22-dihydroporphyrin-5-yl]phenyl] ethanethioate

Systemtic Name: S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22-dihydroporphyrin-5-yl]phenyl] ethanethioate Openeye Name: S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22-dihydroporphyrin-5-yl]phenyl] ethanethioate CAS Name: ethanethioic acid S-[4-[10,20-diheptyl-15-(1-methyl-2-imidazolyl)-21,22-dihydroporphyrin-5-yl]phenyl] ester IUPAC Name: S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22-dihydroporphyrin-5-yl]phenyl] ethanethioate Traditional Name: ethanethioic acid S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22-dihydroporphin-5-yl]phenyl] ester Formula: C46H52N6OS MolecularWeight: 737.00968

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)C6=NC=CN6C)CCCCCCC)C7=CC=C(C=C7)SC(=O)C)N2

Isomeric SMILES

CCCCCCCC1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)C6=NC=CN6C)CCCCCCC)C7=CC=C(C=C7)SC(=O)C)N2

InChI

InChI=1S/C46H52N6OS/c1-5-7-9-11-13-15-34-36-21-25-40(48-36)44(32-17-19-33(20-18-32)54-31(3)53)41-26-22-37(49-41)35(16-14-12-10-8-6-2)39-24-28-43(51-39)45(42-27-23-38(34)50-42)46-47-29-30-52(46)4/h17-30,48-49H,5-16H2,1-4H3