zinc [3-[10,15,20-tris[3-(thiocyanatomethyl)phenyl]porphyrin-21,22-diid-5-yl]phenyl]methyl thiocyanate

Systemtic Name: zinc [3-[10,15,20-tris[3-(thiocyanatomethyl)phenyl]porphyrin-21,22-diid-5-yl]phenyl]methyl thiocyanate Openeye Name: zinc [3-[10,15,20-tris[3-(thiocyanatomethyl)phenyl]porphyrin-21,22-diid-5-yl]phenyl]methyl thiocyanate CAS Name: zinc thiocyanic acid [3-[10,15,20-tris[3-(thiocyanatomethyl)phenyl]-5-porphyrin-21,22-diidyl]phenyl]methyl ester IUPAC Name: zinc [3-[10,15,20-tris[3-(thiocyanatomethyl)phenyl]porphyrin-21,22-diid-5-yl]phenyl]methyl thiocyanate Traditional Name: zinc thiocyanic acid [3-[10,15,20-tris[3-(thiocyanatomethyl)phenyl]porphine-21,22-diid-5-yl]benzyl] ester Formula: C52H32N8S4Zn MolecularWeight: 962.53308

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CSC#N)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC(=CC=C7)CSC#N)C8=CC(=CC=C8)CSC#N)C9=CC(=CC=C9)CSC#N)[N-]3.[Zn+2]

Isomeric SMILES

C1=CC(=CC(=C1)CSC#N)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC(=CC=C7)CSC#N)C8=CC(=CC=C8)CSC#N)C9=CC(=CC=C9)CSC#N)[N-]3.[Zn+2]

InChI

InChI=1S/C52H32N8S4.Zn/c53-29-61-25-33-5-1-9-37(21-33)49-41-13-15-43(57-41)50(38-10-2-6-34(22-38)26-62-30-54)45-17-19-47(59-45)52(40-12-4-8-36(24-40)28-64-32-56)48-20-18-46(60-48)51(44-16-14-42(49)58-44)39-11-3-7-35(23-39)27-63-31-55;/h1-24H,25-28H2;/q-2;+2