copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21H-porphyrin-22,24-diid-2-one

Systemtic Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21H-porphyrin-22,24-diid-2-one Openeye Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21H-porphyrin-22,24-diid-2-one CAS Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21H-porphyrin-22,24-diid-2-one IUPAC Name: copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21H-porphyrin-22,24-diid-2-one Traditional Name: cupric 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-21H-porphine-22,24-diid-2-one Formula: C76H92CuN4O MolecularWeight: 1141.11588

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC(=O)C(=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)N4)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=CC(=O)C(=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)N4)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Cu+2]

InChI

InChI=1S/C76H93N4O.Cu/c1-69(2,3)48-31-44(32-49(39-48)70(4,5)6)64-56-25-26-57(77-56)65(45-33-50(71(7,8)9)40-51(34-45)72(10,11)12)59-29-30-61(79-59)67(47-37-54(75(19,20)21)42-55(38-47)76(22,23)24)68-63(81)43-62(80-68)66(60-28-27-58(64)78-60)46-35-52(73(13,14)15)41-53(36-46)74(16,17)18;/h25-43H,1-24H3,(H2-,77,78,79,80,81);/q-1;+2/p-1