nickel(2+); 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-porphyrin-21,24-diide

Systemtic Name: nickel(2+); 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-porphyrin-21,24-diide Openeye Name: nickelous 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-porphyrin-21,24-diide CAS Name: nickel(2+); 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenylporphyrin-21,24-diide IUPAC Name: nickel(2+); 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenylporphyrin-21,24-diide Traditional Name: nickelous 5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-porphine-21,24-diide Formula: C68H76N4Ni MolecularWeight: 1008.05124

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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)C9=CC=CC=C9)[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)C9=CC=CC=C9)[N-]3)C(C)(C)C.[Ni+2]

InChI

InChI=1S/C68H76N4.Ni/c1-63(2,3)45-32-42(33-46(38-45)64(4,5)6)60-53-26-24-51(69-53)59(41-22-20-19-21-23-41)52-25-27-54(70-52)61(43-34-47(65(7,8)9)39-48(35-43)66(10,11)12)56-29-31-58(72-56)62(57-30-28-55(60)71-57)44-36-49(67(13,14)15)40-50(37-44)68(16,17)18;/h19-40H,1-18H3;/q-2;+2