(E)-(10,20-dihexyl-15-methanoyl-porphyrin-22-id-5-ylidene)methanolate; nickel(2+)

Systemtic Name: (E)-(10,20-dihexyl-15-methanoyl-porphyrin-22-id-5-ylidene)methanolate; nickel(2+) Openeye Name: nickelous (E)-(15-formyl-10,20-dihexyl-porphyrin-22-id-5-ylidene)methanolate CAS Name: (E)-(15-formyl-10,20-dihexyl-5-porphyrin-22-idylidene)methanolate; nickel(2+) IUPAC Name: (E)-(15-formyl-10,20-dihexylporphyrin-22-id-5-ylidene)methanolate; nickel(2+) Traditional Name: nickelous (E)-(15-formyl-10,20-dihexyl-porphin-22-id-5-ylidene)methanolate Formula: C34H36N4NiO2 MolecularWeight: 591.36864

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C2C=CC(=N2)C(=C[O-])C3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)C=O)CCCCCC.[Ni+2]

Isomeric SMILES

CCCCCCC1=C2C=CC(=N2)/C(=C/[O-])/C3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)C=O)CCCCCC.[Ni+2]

InChI

InChI=1S/C34H38N4O2.Ni/c1-3-5-7-9-11-23-27-13-17-31(35-27)25(21-39)33-19-15-29(37-33)24(12-10-8-6-4-2)30-16-20-34(38-30)26(22-40)32-18-14-28(23)36-32;/h13-22H,3-12H2,1-2H3,(H2,35,36,37,38,39,40);/q;+2/p-2