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

Systemtic Name: zinc [3-[10,20-bis(3-iodanylphenyl)-15-[3-(thiocyanatomethyl)phenyl]porphyrin-21,22-diid-5-yl]phenyl]methyl thiocyanate Openeye Name: zinc [3-[10,20-bis(3-iodophenyl)-15-[3-(thiocyanatomethyl)phenyl]porphyrin-21,22-diid-5-yl]phenyl]methyl thiocyanate CAS Name: zinc thiocyanic acid [3-[10,20-bis(3-iodophenyl)-15-[3-(thiocyanatomethyl)phenyl]-5-porphyrin-21,22-diidyl]phenyl]methyl ester IUPAC Name: zinc [3-[10,20-bis(3-iodophenyl)-15-[3-(thiocyanatomethyl)phenyl]porphyrin-21,22-diid-5-yl]phenyl]methyl thiocyanate Traditional Name: zinc thiocyanic acid [3-[10,20-bis(3-iodophenyl)-15-[3-(thiocyanatomethyl)phenyl]porphine-21,22-diid-5-yl]benzyl] ester Formula: C48H28I2N6S2Zn MolecularWeight: 1072.12406

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CSC#N)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC(=CC=C7)I)C=C5)C8=CC(=CC=C8)CSC#N)C=C4)C9=CC(=CC=C9)I)[N-]3.[Zn+2]

Isomeric SMILES

C1=CC(=CC(=C1)CSC#N)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC(=CC=C7)I)C=C5)C8=CC(=CC=C8)CSC#N)C=C4)C9=CC(=CC=C9)I)[N-]3.[Zn+2]

InChI

InChI=1S/C48H28I2N6S2.Zn/c49-35-11-3-9-33(23-35)47-41-17-13-37(53-41)45(31-7-1-5-29(21-31)25-57-27-51)38-14-18-42(54-38)48(34-10-4-12-36(50)24-34)44-20-16-40(56-44)46(39-15-19-43(47)55-39)32-8-2-6-30(22-32)26-58-28-52;/h1-24H,25-26H2;/q-2;+2