copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,24-diide

Systemtic Name: copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,24-diide Openeye Name: copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,24-diide CAS Name: copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,24-diide IUPAC Name: copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,24-diide Traditional Name: cupric 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphine-21,24-diide Formula: C68H75CuIN4 MolecularWeight: 1138.80037

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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)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C9=CC=C(C=C9)I)[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)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C9=CC=C(C=C9)I)[N-]3)C(C)(C)C.[Cu+2]

InChI

InChI=1S/C68H75IN4.Cu/c1-63(2,3)44-31-41(32-45(37-44)64(4,5)6)60-53-25-23-51(70-53)59(40-19-21-50(69)22-20-40)52-24-26-54(71-52)61(42-33-46(65(7,8)9)38-47(34-42)66(10,11)12)56-28-30-58(73-56)62(57-29-27-55(60)72-57)43-35-48(67(13,14)15)39-49(36-43)68(16,17)18;/h19-39H,1-18H3;/q-2;+2