zinc 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide

Systemtic Name: zinc 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide Openeye Name: zinc 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide CAS Name: zinc 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide IUPAC Name: zinc 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide Traditional Name: zinc 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)porphine-21,22-diide Formula: C70H89N4O3PZn MolecularWeight: 1130.863421

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOP(=O)(C1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C=C4)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C3)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)[N-]2)OCCCC.[Zn+2]

Isomeric SMILES

CCCCOP(=O)(C1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C=C4)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C3)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)[N-]2)OCCCC.[Zn+2]

InChI

InChI=1S/C70H89N4O3P.Zn/c1-21-23-33-76-78(75,77-34-24-22-2)64-59-31-29-57(73-59)62(45-37-49(67(9,10)11)42-50(38-45)68(12,13)14)55-27-25-53(71-55)61(44-35-47(65(3,4)5)41-48(36-44)66(6,7)8)54-26-28-56(72-54)63(58-30-32-60(64)74-58)46-39-51(69(15,16)17)43-52(40-46)70(18,19)20;/h25-32,35-43H,21-24,33-34H2,1-20H3;/q-2;+2