2-buta-1,3-dien-2-yl-5,10,15,20-tetraphenyl-porphyrin-22,24-diide; nickel(2+)

Systemtic Name: 2-buta-1,3-dien-2-yl-5,10,15,20-tetraphenyl-porphyrin-22,24-diide; nickel(2+) Openeye Name: nickelous 2-(1-methyleneallyl)-5,10,15,20-tetraphenyl-porphyrin-22,24-diide CAS Name: 2-buta-1,3-dien-2-yl-5,10,15,20-tetraphenylporphyrin-22,24-diide; nickel(2+) IUPAC Name: 2-buta-1,3-dien-2-yl-5,10,15,20-tetraphenylporphyrin-22,24-diide; nickel(2+) Traditional Name: nickelous 2-(1-methyleneallyl)-5,10,15,20-tetraphenyl-porphine-22,24-diide Formula: C48H32N4Ni MolecularWeight: 723.48788

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Descriptors Computed from Structure

Canonical SMILES:

C=CC(=C)C1=CC2=NC1=C(C3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC=CC=C6)[N-]5)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9.[Ni+2]

Isomeric SMILES

C=CC(=C)C1=CC2=NC1=C(C3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC=CC=C6)[N-]5)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9.[Ni+2]

InChI

InChI=1S/C48H32N4.Ni/c1-3-31(2)36-30-43-46(34-20-12-6-13-21-34)41-27-26-39(50-41)44(32-16-8-4-9-17-32)37-24-25-38(49-37)45(33-18-10-5-11-19-33)40-28-29-42(51-40)47(48(36)52-43)35-22-14-7-15-23-35;/h3-30H,1-2H2;/q-2;+2