copper [12-cyano-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22-id-2-ylidene]methylideneazanide

Systemtic Name: copper [12-cyano-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22-id-2-ylidene]methylideneazanide Openeye Name: copper [12-cyano-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22-id-2-ylidene]methyleneazanide CAS Name: copper [12-cyano-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-2-porphyrin-22-idylidene]methylideneazanide IUPAC Name: copper [12-cyano-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22-id-2-ylidene]methylideneazanide Traditional Name: cupric [12-cyano-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphin-22-id-2-ylidene]methyleneazanide Formula: C78H90CuN6 MolecularWeight: 1175.1354

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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=NC(=C(C6=NC2=CC6=C=[N-])C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C5)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C=C4C#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=NC(=C(C6=NC2=CC6=C=[N-])C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C5)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C=C4C#N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Cu+2]

InChI

InChI=1S/C78H90N6.Cu/c1-71(2,3)51-29-45(30-52(39-51)72(4,5)6)65-59-25-27-61(81-59)67(47-33-55(75(13,14)15)41-56(34-47)76(16,17)18)70-50(44-80)38-64(84-70)66(46-31-53(73(7,8)9)40-54(32-46)74(10,11)12)60-26-28-62(82-60)68(69-49(43-79)37-63(65)83-69)48-35-57(77(19,20)21)42-58(36-48)78(22,23)24;/h25-42H,1-24H3;/q-2;+2