S-[4-[10,20-bis(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl] ethanethioate

Systemtic Name: S-[4-[10,20-bis(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl] ethanethioate Openeye Name: S-[4-[10,20-bis(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl] ethanethioate CAS Name: ethanethioic acid S-[4-[10,20-bis(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl] ester IUPAC Name: S-[4-[10,20-bis(3,5-ditert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl] ethanethioate Traditional Name: ethanethioic acid S-[4-[10,20-bis(3,5-ditert-butylphenyl)-23,24-dihydroporphin-5-yl]phenyl] ester Formula: C56H60N4OS MolecularWeight: 837.1668

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=CC5=CC=C(N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)N4)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C

Isomeric SMILES

CC(=O)SC1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=CC5=CC=C(N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)N4)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C56H60N4OS/c1-33(61)62-43-18-14-34(15-19-43)50-46-22-24-48(59-46)51(35-26-37(53(2,3)4)30-38(27-35)54(5,6)7)44-20-16-41(57-44)32-42-17-21-45(58-42)52(49-25-23-47(50)60-49)36-28-39(55(8,9)10)31-40(29-36)56(11,12)13/h14-32,57-58H,1-13H3