copper 2-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diid-5-yl]benzene-1,3-dicarbonitrile

Systemtic Name: copper 2-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diid-5-yl]benzene-1,3-dicarbonitrile Openeye Name: copper 2-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diid-5-yl]benzene-1,3-dicarbonitrile CAS Name: copper 2-[10,15,20-tris(3,5-ditert-butylphenyl)-5-porphyrin-21,22-diidyl]benzene-1,3-dicarbonitrile IUPAC Name: copper 2-[10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diid-5-yl]benzene-1,3-dicarbonitrile Traditional Name: cupric 2-[10,15,20-tris(3,5-ditert-butylphenyl)porphine-21,22-diid-5-yl]isophthalonitrile Formula: C70H74CuN6 MolecularWeight: 1062.92276

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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=C(C=CC=C9C#N)C#N)[N-]3)C(C)(C)C.[Cu+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=C(C=CC=C9C#N)C#N)[N-]3)C(C)(C)C.[Cu+2]

InChI

InChI=1S/C70H74N6.Cu/c1-65(2,3)46-30-43(31-47(36-46)66(4,5)6)61-52-22-24-54(73-52)62(44-32-48(67(7,8)9)37-49(33-44)68(10,11)12)56-26-28-58(75-56)64(60-41(39-71)20-19-21-42(60)40-72)59-29-27-57(76-59)63(55-25-23-53(61)74-55)45-34-50(69(13,14)15)38-51(35-45)70(16,17)18;/h19-38H,1-18H3;/q-2;+2