zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-amine

Systemtic Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-amine Openeye Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-amine CAS Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-2-porphyrin-22,24-diidamine IUPAC Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-amine Traditional Name: zinc [5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphine-22,24-diid-2-yl]amine Formula: C76H93N5Zn MolecularWeight: 1141.99412

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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)N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Zn+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)N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C76H93N5.Zn/c1-69(2,3)48-31-44(32-49(39-48)70(4,5)6)64-57-25-26-58(78-57)65(45-33-50(71(7,8)9)40-51(34-45)72(10,11)12)60-29-30-62(80-60)67(47-37-54(75(19,20)21)42-55(38-47)76(22,23)24)68-56(77)43-63(81-68)66(61-28-27-59(64)79-61)46-35-52(73(13,14)15)41-53(36-46)74(16,17)18;/h25-43H,77H2,1-24H3;/q-2;+2