copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-3-nitro-porphyrin-21,24-diid-2-amine

Systemtic Name: copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-3-nitro-porphyrin-21,24-diid-2-amine Openeye Name: copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-3-nitro-porphyrin-21,24-diid-2-amine CAS Name: copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-3-nitro-2-porphyrin-21,24-diidamine IUPAC Name: copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-3-nitroporphyrin-21,24-diid-2-amine Traditional Name: cupric [5,10,15,20-tetrakis(4-tert-butylphenyl)-3-nitro-porphine-21,24-diid-2-yl]amine Formula: C60H60CuN6O2 MolecularWeight: 960.7034

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=C(C(=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)[N+](=O)[O-])N)C9=CC=C(C=C9)C(C)(C)C)[N-]3.[Cu+2]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=C(C(=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)[N+](=O)[O-])N)C9=CC=C(C=C9)C(C)(C)C)[N-]3.[Cu+2]

InChI

InChI=1S/C60H60N6O2.Cu/c1-57(2,3)39-21-13-35(14-22-39)49-43-29-30-44(62-43)50(36-15-23-40(24-16-36)58(4,5)6)46-32-34-48(64-46)52(38-19-27-42(28-20-38)60(10,11)12)55-56(66(67)68)53(61)54(65-55)51(47-33-31-45(49)63-47)37-17-25-41(26-18-37)59(7,8)9;/h13-34H,61H2,1-12H3;/q-2;+2