benzenecarbonitrile; (10Z,19Z)-5,5,10,15,15,20-hexaethylporphyrin-21,22-diide; ruthenium(2+)

Systemtic Name: benzenecarbonitrile; (10Z,19Z)-5,5,10,15,15,20-hexaethylporphyrin-21,22-diide; ruthenium(2+) Openeye Name: benzonitrile; (10Z,19Z)-5,5,10,15,15,20-hexaethylporphyrin-21,22-diide; ruthenium(2+) CAS Name: benzonitrile; (10Z,19Z)-5,5,10,15,15,20-hexaethylporphyrin-21,22-diide; ruthenium(2+) IUPAC Name: benzonitrile; (10Z,19Z)-5,5,10,15,15,20-hexaethylporphyrin-21,22-diide; ruthenium(2+) Traditional Name: benzonitrile; (10Z,19Z)-5,5,10,15,15,20-hexaethylporphine-21,22-diide; ruthenium(2+) Formula: C46H48N6Ru MolecularWeight: 785.98352

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C=CC(=N2)C(C3=NC(=C(C4=CC=C([N-]4)C(C5=CC=C1[N-]5)(CC)CC)CC)C=C3)(CC)CC.C1=CC=C(C=C1)C#N.C1=CC=C(C=C1)C#N.[Ru+2]

Isomeric SMILES

CC/C/1=C\2/N=C(C(C3=N/C(=C(\C4=CC=C([N-]4)C(C5=CC=C1[N-]5)(CC)CC)/CC)/C=C3)(CC)CC)C=C2.C1=CC=C(C=C1)C#N.C1=CC=C(C=C1)C#N.[Ru+2]

InChI

InChI=1S/C32H38N4.2C7H5N.Ru/c1-7-21-23-13-17-27(33-23)31(9-3,10-4)29-19-15-25(35-29)22(8-2)26-16-20-30(36-26)32(11-5,12-6)28-18-14-24(21)34-28;2*8-6-7-4-2-1-3-5-7;/h13-20H,7-12H2,1-6H3;2*1-5H;/q-2;;;+2/b23-21-,25-22-;;;