zinc; cyclopentane; S-[4-[15-cyclopentyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl] ethanethioate; iron(2+)

Systemtic Name: zinc; cyclopentane; S-[4-[15-cyclopentyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl] ethanethioate; iron(2+) Openeye Name: ferrous; zinc; cyclopentane; S-[4-[15-cyclopentyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl] ethanethioate CAS Name: zinc; cyclopentane; ethanethioic acid S-[4-[15-cyclopentyl-10,20-bis(2,4,6-trimethylphenyl)-5-porphyrin-22,24-diidyl]phenyl] ester; iron(2+) IUPAC Name: zinc; cyclopentane; S-[4-[15-cyclopentyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl] ethanethioate; iron(2+) Traditional Name: ferrous; zinc; cyclopentane; ethanethioic acid S-[4-(15-cyclopentyl-10,20-dimesityl-porphine-22,24-diid-5-yl)phenyl] ester Formula: C56H56FeN4OSZn+2 MolecularWeight: 954.38904

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7CCCC7)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)SC(=O)C)[N-]3)C.C1CCCC1.[Fe+2].[Zn+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7CCCC7)C8=C(C=C(C=C8C)C)C)C=C4)C9=CC=C(C=C9)SC(=O)C)[N-]3)C.C1CCCC1.[Fe+2].[Zn+2]

InChI

InChI=1S/C51H46N4OS.C5H10.Fe.Zn/c1-28-24-30(3)46(31(4)25-28)50-42-20-16-38(52-42)48(35-10-8-9-11-35)39-17-21-43(53-39)51(47-32(5)26-29(2)27-33(47)6)45-23-19-41(55-45)49(40-18-22-44(50)54-40)36-12-14-37(15-13-36)57-34(7)56;1-2-4-5-3-1;;/h12-27,35H,8-11H2,1-7H3;1-5H2;;/q-2;;2*+2