zinc 5,15-bis(3,5-ditert-butylphenyl)-10-nitro-porphyrin-22,23-diide

Systemtic Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-nitro-porphyrin-22,23-diide Openeye Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-nitro-porphyrin-22,23-diide CAS Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-nitroporphyrin-22,23-diide IUPAC Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-nitroporphyrin-22,23-diide Traditional Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-nitro-porphine-22,23-diide Formula: C48H51N5O2Zn MolecularWeight: 795.35984

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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)[N+](=O)[O-])[N-]3)C(C)(C)C.[Zn+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)[N+](=O)[O-])[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C48H51N5O2.Zn/c1-45(2,3)30-21-28(22-31(25-30)46(4,5)6)42-36-15-13-34(49-36)27-35-14-16-37(50-35)43(29-23-32(47(7,8)9)26-33(24-29)48(10,11)12)39-18-20-41(52-39)44(53(54)55)40-19-17-38(42)51-40;/h13-27H,1-12H3;/q-2;+2