5,15-bis(3,5-ditert-butylphenyl)porphyrin-21,22-diide; nickel(2+)

Systemtic Name: 5,15-bis(3,5-ditert-butylphenyl)porphyrin-21,22-diide; nickel(2+) Openeye Name: nickelous 5,15-bis(3,5-ditert-butylphenyl)porphyrin-21,22-diide CAS Name: 5,15-bis(3,5-ditert-butylphenyl)porphyrin-21,22-diide; nickel(2+) IUPAC Name: 5,15-bis(3,5-ditert-butylphenyl)porphyrin-21,22-diide; nickel(2+) Traditional Name: nickelous 5,15-bis(3,5-ditert-butylphenyl)porphine-21,22-diide Formula: C48H52N4Ni MolecularWeight: 743.64668

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=CC4=NC(=C(C5=NC(=CC6=CC=C2[N-]6)C=C5)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C4)[N-]3)C(C)(C)C.[Ni+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=CC4=NC(=C(C5=NC(=CC6=CC=C2[N-]6)C=C5)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C4)[N-]3)C(C)(C)C.[Ni+2]

InChI

InChI=1S/C48H52N4.Ni/c1-45(2,3)31-21-29(22-32(25-31)46(4,5)6)43-39-17-13-35(49-39)27-37-15-19-41(51-37)44(42-20-16-38(52-42)28-36-14-18-40(43)50-36)30-23-33(47(7,8)9)26-34(24-30)48(10,11)12;/h13-28H,1-12H3;/q-2;+2