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

Systemtic Name: zinc S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]ethynyl]phenyl] ethanethioate Openeye Name: zinc S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]ethynyl]phenyl] ethanethioate CAS Name: zinc ethanethioic acid S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-5-porphyrin-23,24-diidyl]phenyl]ethynyl]phenyl] ester IUPAC Name: zinc S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]ethynyl]phenyl] ethanethioate Traditional Name: zinc ethanethioic acid S-[4-[2-[4-(10,15,20-trimesitylporphine-23,24-diid-5-yl)phenyl]ethynyl]phenyl] ester Formula: C63H52N4OSZn MolecularWeight: 978.58718

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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)C#CC8=CC=C(C=C8)SC(=O)C)C9=C(C=C(C=C9C)C)C)C1=C(C=C(C=C1C)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)C#CC8=CC=C(C=C8)SC(=O)C)C9=C(C=C(C=C9C)C)C)C1=C(C=C(C=C1C)C)C)[N-]3)C.[Zn+2]

InChI

InChI=1S/C63H52N4OS.Zn/c1-35-29-38(4)57(39(5)30-35)61-51-23-21-49(64-51)60(47-17-13-45(14-18-47)11-12-46-15-19-48(20-16-46)69-44(10)68)50-22-24-52(65-50)62(58-40(6)31-36(2)32-41(58)7)54-26-28-56(67-54)63(55-27-25-53(61)66-55)59-42(8)33-37(3)34-43(59)9;/h13-34H,1-10H3;/q-2;+2