1-(10,20-diphenylporphyrin-21,22-diid-5-yl)but-3-en-1-ol; nickel(2+)

Systemtic Name: 1-(10,20-diphenylporphyrin-21,22-diid-5-yl)but-3-en-1-ol; nickel(2+) Openeye Name: nickelous 1-(10,20-diphenylporphyrin-21,22-diid-5-yl)but-3-en-1-ol CAS Name: 1-(10,20-diphenyl-5-porphyrin-21,22-diidyl)-3-buten-1-ol; nickel(2+) IUPAC Name: 1-(10,20-diphenylporphyrin-21,22-diid-5-yl)but-3-en-1-ol; nickel(2+) Traditional Name: nickelous 1-(10,20-diphenylporphine-21,22-diid-5-yl)but-3-en-1-ol Formula: C36H26N4NiO MolecularWeight: 589.31124

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Descriptors Computed from Structure

Canonical SMILES:

C=CCC(C1=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)O.[Ni+2]

Isomeric SMILES

C=CCC(C1=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)O.[Ni+2]

InChI

InChI=1S/C36H26N4O.Ni/c1-2-9-33(41)36-31-20-18-29(39-31)34(23-10-5-3-6-11-23)27-16-14-25(37-27)22-26-15-17-28(38-26)35(24-12-7-4-8-13-24)30-19-21-32(36)40-30;/h2-8,10-22,33,41H,1,9H2;/q-2;+2