zinc (E)-[10,20-bis(3,5-ditert-butylphenyl)-17-(1-hydroxyethyl)-2,3-dihydroporphyrin-22-id-5-ylidene]methanolate

Systemtic Name: zinc (E)-[10,20-bis(3,5-ditert-butylphenyl)-17-(1-hydroxyethyl)-2,3-dihydroporphyrin-22-id-5-ylidene]methanolate Openeye Name: zinc (E)-[10,20-bis(3,5-ditert-butylphenyl)-17-(1-hydroxyethyl)-2,3-dihydroporphyrin-22-id-5-ylidene]methanolate CAS Name: zinc (E)-[10,20-bis(3,5-ditert-butylphenyl)-17-(1-hydroxyethyl)-2,3-dihydroporphyrin-22-id-5-ylidene]methanolate IUPAC Name: zinc (E)-[10,20-bis(3,5-ditert-butylphenyl)-17-(1-hydroxyethyl)-2,3-dihydroporphyrin-22-id-5-ylidene]methanolate Traditional Name: zinc (E)-[10,20-bis(3,5-ditert-butylphenyl)-17-(1-hydroxyethyl)-2,3-dihydroporphin-22-id-5-ylidene]methanolate Formula: C51H58N4O2Zn MolecularWeight: 824.44082

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=NC1=CC3=NC(=C(C4=CC=C([N-]4)C(=C[O-])C5=NC(=C2C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)CC5)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C3)O.[Zn+2]

Isomeric SMILES

CC(C1=CC2=NC1=CC3=NC(=C(C4=CC=C([N-]4)/C(=C\[O-])/C5=NC(=C2C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)CC5)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C3)O.[Zn+2]

InChI

InChI=1S/C51H59N4O2.Zn/c1-29(57)37-27-45-47(31-22-34(50(8,9)10)25-35(23-31)51(11,12)13)43-19-17-40(54-43)38(28-56)39-16-18-42(53-39)46(41-15-14-36(52-41)26-44(37)55-45)30-20-32(48(2,3)4)24-33(21-30)49(5,6)7;/h14-16,18,20-29,57H,17,19H2,1-13H3,(H-,52,53,54,55,56);/q-1;+2/p-1