copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-2-nitro-porphyrin-23,24-diide

Systemtic Name: copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-2-nitro-porphyrin-23,24-diide Openeye Name: copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-2-nitro-porphyrin-23,24-diide CAS Name: copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-2-nitroporphyrin-23,24-diide IUPAC Name: copper 5,10,15,20-tetrakis(4-tert-butylphenyl)-2-nitroporphyrin-23,24-diide Traditional Name: cupric 5,10,15,20-tetrakis(4-tert-butylphenyl)-2-nitro-porphine-23,24-diide Formula: C60H59CuN5O2 MolecularWeight: 945.68876

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C60H59N5O2.Cu/c1-57(2,3)40-21-13-36(14-22-40)52-44-29-30-45(61-44)53(37-15-23-41(24-16-37)58(4,5)6)47-33-34-49(63-47)55(39-19-27-43(28-20-39)60(10,11)12)56-51(65(66)67)35-50(64-56)54(48-32-31-46(52)62-48)38-17-25-42(26-18-38)59(7,8)9;/h13-35H,1-12H3;/q-2;+2