N-butyl-10,20-diphenyl-porphyrin-21,22-diid-5-amine; nickel(2+)

Systemtic Name: N-butyl-10,20-diphenyl-porphyrin-21,22-diid-5-amine; nickel(2+) Openeye Name: nickelous N-butyl-10,20-diphenyl-porphyrin-21,22-diid-5-amine CAS Name: N-butyl-10,20-diphenyl-5-porphyrin-21,22-diidamine; nickel(2+) IUPAC Name: N-butyl-10,20-diphenylporphyrin-21,22-diid-5-amine; nickel(2+) Traditional Name: nickelous butyl-(10,20-diphenylporphine-21,22-diid-5-yl)amine Formula: C36H29N5Ni MolecularWeight: 590.34236

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=C2C=CC(=C(C3=NC(=CC4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)C=C3)C7=CC=CC=C7)[N-]2.[Ni+2]

Isomeric SMILES

CCCCNC1=C2C=CC(=C(C3=NC(=CC4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)C=C3)C7=CC=CC=C7)[N-]2.[Ni+2]

InChI

InChI=1S/C36H29N5.Ni/c1-2-3-22-37-36-32-20-18-30(40-32)34(24-10-6-4-7-11-24)28-16-14-26(38-28)23-27-15-17-29(39-27)35(25-12-8-5-9-13-25)31-19-21-33(36)41-31;/h4-21,23,37H,2-3,22H2,1H3;/q-2;+2