copper 10-bromanyl-5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diide

Systemtic Name: copper 10-bromanyl-5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diide Openeye Name: copper 10-bromo-5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diide CAS Name: copper 10-bromo-5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diide IUPAC Name: copper 10-bromo-5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diide Traditional Name: cupric 10-bromo-5,15-bis(3,5-ditert-butylphenyl)porphine-22,23-diide Formula: C48H51BrCuN4 MolecularWeight: 827.39534

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C48H51BrN4.Cu/c1-45(2,3)30-21-28(22-31(25-30)46(4,5)6)42-36-15-13-34(50-36)27-35-14-16-37(51-35)43(29-23-32(47(7,8)9)26-33(24-29)48(10,11)12)39-18-20-41(53-39)44(49)40-19-17-38(42)52-40;/h13-27H,1-12H3;/q-2;+2