zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-2,3-diolate

Systemtic Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-2,3-diolate Openeye Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-2,3-diolate CAS Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-2,3-diolate IUPAC Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-2,3-diolate Traditional Name: zinc 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphine-2,3-diolate Formula: C76H90N4O2Zn MolecularWeight: 1156.9624

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C(=C(C(=N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)[O-])[O-])C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C(=C(C(=N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)[O-])[O-])C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C76H92N4O2.Zn/c1-69(2,3)47-31-43(32-48(39-47)70(4,5)6)61-55-25-26-56(77-55)62(44-33-49(71(7,8)9)40-50(34-44)72(10,11)12)58-28-30-60(79-58)64(46-37-53(75(19,20)21)42-54(38-46)76(22,23)24)66-68(82)67(81)65(80-66)63(59-29-27-57(61)78-59)45-35-51(73(13,14)15)41-52(36-45)74(16,17)18;/h25-42,81-82H,1-24H3;/q;+2/p-2