nickel(2+); 5,10,15,20-tetrakis(4-tert-butylphenyl)porphyrin-22,23-diide

Systemtic Name: nickel(2+); 5,10,15,20-tetrakis(4-tert-butylphenyl)porphyrin-22,23-diide Openeye Name: nickelous 5,10,15,20-tetrakis(4-tert-butylphenyl)porphyrin-22,23-diide CAS Name: nickel(2+); 5,10,15,20-tetrakis(4-tert-butylphenyl)porphyrin-22,23-diide IUPAC Name: nickel(2+); 5,10,15,20-tetrakis(4-tert-butylphenyl)porphyrin-22,23-diide Traditional Name: nickelous 5,10,15,20-tetrakis(4-tert-butylphenyl)porphine-22,23-diide Formula: C60H60N4Ni MolecularWeight: 895.8386

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)C9=CC=C(C=C9)C(C)(C)C)[N-]3.[Ni+2]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)C9=CC=C(C=C9)C(C)(C)C)[N-]3.[Ni+2]

InChI

InChI=1S/C60H60N4.Ni/c1-57(2,3)41-21-13-37(14-22-41)53-45-29-31-47(61-45)54(38-15-23-42(24-16-38)58(4,5)6)49-33-35-51(63-49)56(40-19-27-44(28-20-40)60(10,11)12)52-36-34-50(64-52)55(48-32-30-46(53)62-48)39-17-25-43(26-18-39)59(7,8)9;/h13-36H,1-12H3;/q-2;+2