copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2-carbonitrile

Systemtic Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2-carbonitrile Openeye Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2-carbonitrile CAS Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-2-porphyrin-22,24-diidecarbonitrile IUPAC Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2-carbonitrile Traditional Name: cupric 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphine-22,24-diide-2-carbonitrile Formula: C77H91CuN5 MolecularWeight: 1150.12594

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)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)C(=C4)C#N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Cu+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)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)C(=C4)C#N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Cu+2]

InChI

InChI=1S/C77H91N5.Cu/c1-70(2,3)50-31-45(32-51(40-50)71(4,5)6)65-58-25-26-59(79-58)66(46-33-52(72(7,8)9)41-53(34-46)73(10,11)12)61-29-30-63(81-61)68(48-37-56(76(19,20)21)43-57(38-48)77(22,23)24)69-49(44-78)39-64(82-69)67(62-28-27-60(65)80-62)47-35-54(74(13,14)15)42-55(36-47)75(16,17)18;/h25-43H,1-24H3;/q-2;+2