copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-nitro-porphyrin-22,24-diid-2-amine

Systemtic Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-nitro-porphyrin-22,24-diid-2-amine Openeye Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-nitro-porphyrin-22,24-diid-2-amine CAS Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-nitro-2-porphyrin-22,24-diidamine IUPAC Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-nitroporphyrin-22,24-diid-2-amine Traditional Name: cupric [5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-nitro-porphine-22,24-diid-2-yl]amine Formula: C76H92CuN6O2 MolecularWeight: 1185.12868

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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(=C4N)[N+](=O)[O-])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(=C4N)[N+](=O)[O-])C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Cu+2]

InChI

InChI=1S/C76H92N6O2.Cu/c1-69(2,3)47-31-43(32-48(39-47)70(4,5)6)61-55-25-26-56(78-55)62(44-33-49(71(7,8)9)40-50(34-44)72(10,11)12)58-28-30-60(80-58)64(46-37-53(75(19,20)21)42-54(38-46)76(22,23)24)67-68(82(83)84)65(77)66(81-67)63(59-29-27-57(61)79-59)45-35-51(73(13,14)15)41-52(36-45)74(16,17)18;/h25-42H,77H2,1-24H3;/q-2;+2