copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide

Systemtic Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide Openeye Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide CAS Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide IUPAC Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide Traditional Name: cupric 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphine-22,24-diide Formula: C76H92CuN4 MolecularWeight: 1125.11648

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)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)C=C4)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Cu+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)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)C=C4)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Cu+2]

InChI

InChI=1S/C76H92N4.Cu/c1-69(2,3)49-33-45(34-50(41-49)70(4,5)6)65-57-25-27-59(77-57)66(46-35-51(71(7,8)9)42-52(36-46)72(10,11)12)61-29-31-63(79-61)68(48-39-55(75(19,20)21)44-56(40-48)76(22,23)24)64-32-30-62(80-64)67(60-28-26-58(65)78-60)47-37-53(73(13,14)15)43-54(38-47)74(16,17)18;/h25-44H,1-24H3;/q-2;+2