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

Systemtic Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-diamine Openeye Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-diamine CAS Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-diamine IUPAC Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-diamine Traditional Name: zinc [3-amino-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphine-22,24-diid-2-yl]amine Formula: C76H94N6Zn MolecularWeight: 1157.00876

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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(=C4N)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(=C4N)N)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C76H94N6.Zn/c1-69(2,3)47-31-43(32-48(39-47)70(4,5)6)61-55-25-26-56(79-55)62(44-33-49(71(7,8)9)40-50(34-44)72(10,11)12)58-28-30-60(81-58)64(46-37-53(75(19,20)21)42-54(38-46)76(22,23)24)68-66(78)65(77)67(82-68)63(59-29-27-57(61)80-59)45-35-51(73(13,14)15)41-52(36-45)74(16,17)18;/h25-42H,77-78H2,1-24H3;/q-2;+2