nickel(2+); 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,23-diide

Systemtic Name: nickel(2+); 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,23-diide Openeye Name: nickelous 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,23-diide CAS Name: nickel(2+); 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,23-diide IUPAC Name: nickel(2+); 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,23-diide Traditional Name: nickelous 5,10,15-tris(3,5-ditert-butylphenyl)porphine-22,23-diide Formula: C62H72N4Ni MolecularWeight: 931.95528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C62H72N4.Ni/c1-57(2,3)40-27-37(28-41(33-40)58(4,5)6)54-48-21-19-46(63-48)36-47-20-22-49(64-47)55(38-29-42(59(7,8)9)34-43(30-38)60(10,11)12)51-24-26-53(66-51)56(52-25-23-50(54)65-52)39-31-44(61(13,14)15)35-45(32-39)62(16,17)18;/h19-36H,1-18H3;/q-2;+2