nickel(2+); (E)-3-(10,15,20-triphenylporphyrin-21,22-diid-5-yl)prop-2-enenitrile

Systemtic Name: nickel(2+); (E)-3-(10,15,20-triphenylporphyrin-21,22-diid-5-yl)prop-2-enenitrile Openeye Name: nickelous (E)-3-(10,15,20-triphenylporphyrin-21,22-diid-5-yl)prop-2-enenitrile CAS Name: nickel(2+); (E)-3-(10,15,20-triphenyl-5-porphyrin-21,22-diidyl)-2-propenenitrile IUPAC Name: nickel(2+); (E)-3-(10,15,20-triphenylporphyrin-21,22-diid-5-yl)prop-2-enenitrile Traditional Name: nickelous (E)-3-(10,15,20-triphenylporphine-21,22-diid-5-yl)acrylonitrile Formula: C41H25N5Ni MolecularWeight: 646.3641

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C41H25N5.Ni/c42-26-10-17-30-31-18-20-33(43-31)39(27-11-4-1-5-12-27)35-22-24-37(45-35)41(29-15-8-3-9-16-29)38-25-23-36(46-38)40(28-13-6-2-7-14-28)34-21-19-32(30)44-34;/h1-25H;/q-2;+2/b17-10+,31-30?,32-30?,39-33?,39-35?,40-34?,40-36?,41-37?,41-38?;