nickel(2+); (E)-3-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)prop-2-enenitrile

Systemtic Name: nickel(2+); (E)-3-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)prop-2-enenitrile Openeye Name: nickelous (E)-3-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)prop-2-enenitrile CAS Name: nickel(2+); (E)-3-(2,3,7,8,12,13,17,18-octaethyl-5-porphyrin-21,22-diidyl)-2-propenenitrile IUPAC Name: nickel(2+); (E)-3-(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diid-5-yl)prop-2-enenitrile Traditional Name: nickelous (E)-3-(2,3,7,8,12,13,17,18-octaethylporphine-21,22-diid-5-yl)acrylonitrile Formula: C39H45N5Ni MolecularWeight: 642.5015

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)CC)CC)C=CC#N)CC.[Ni+2]

Isomeric SMILES

CCC1=C(C2=C(C3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)CC)CC)/C=C/C#N)CC.[Ni+2]

InChI

InChI=1S/C39H45N5.Ni/c1-9-23-25(11-3)34-21-36-27(13-5)29(15-7)38(43-36)31(18-17-19-40)39-30(16-8)28(14-6)37(44-39)22-35-26(12-4)24(10-2)33(42-35)20-32(23)41-34;/h17-18,20-22H,9-16H2,1-8H3;/q-2;+2/b18-17+,32-20?,33-20?,34-21?,35-22?,36-21?,37-22?,38-31?,39-31?;