zinc S-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl] ethanethioate

Systemtic Name: zinc S-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl] ethanethioate Openeye Name: zinc S-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl] ethanethioate CAS Name: zinc ethanethioic acid S-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-5-porphyrin-23,24-diidyl]phenyl] ester IUPAC Name: zinc S-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl] ethanethioate Traditional Name: zinc ethanethioic acid S-[4-(10,15,20-trimesitylporphine-23,24-diid-5-yl)phenyl] ester Formula: C55H48N4OSZn MolecularWeight: 878.46982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)SC(=O)C)C8=C(C=C(C=C8C)C)C)C9=C(C=C(C=C9C)C)C)[N-]3)C.[Zn+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)SC(=O)C)C8=C(C=C(C=C8C)C)C)C9=C(C=C(C=C9C)C)C)[N-]3)C.[Zn+2]

InChI

InChI=1S/C55H48N4OS.Zn/c1-29-23-32(4)49(33(5)24-29)53-43-17-15-41(56-43)52(39-11-13-40(14-12-39)61-38(10)60)42-16-18-44(57-42)54(50-34(6)25-30(2)26-35(50)7)46-20-22-48(59-46)55(47-21-19-45(53)58-47)51-36(8)27-31(3)28-37(51)9;/h11-28H,1-10H3;/q-2;+2