bis[(3,5-ditert-butyl-2-oxidanyl-phenyl)methyl-(phenylmethyl)azaniumylidene]zirconium dichloride

Systemtic Name: bis[(3,5-ditert-butyl-2-oxidanyl-phenyl)methyl-(phenylmethyl)azaniumylidene]zirconium dichloride Openeye Name: bis[benzyl-[(3,5-ditert-butyl-2-hydroxy-phenyl)methyl]iminio]zirconium dichloride CAS Name: bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(phenylmethyl)iminio]zirconium dichloride IUPAC Name: bis[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]azaniumylidene]zirconium dichloride Traditional Name: bis[benzyl-(3,5-ditert-butyl-2-hydroxy-benzyl)iminio]zirconium dichloride Formula: C88H120Cl2N4O4Zr2+2 MolecularWeight: 1551.2728

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C[N+](=[Zr]=[N+](CC2=CC=CC=C2)CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)O)CC4=CC=CC=C4.CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C[N+](=[Zr]=[N+](CC2=CC=CC=C2)CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)O)CC4=CC=CC=C4.[Cl-].[Cl-]

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C[N+](=[Zr]=[N+](CC2=CC=CC=C2)CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)O)CC4=CC=CC=C4.CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C[N+](=[Zr]=[N+](CC2=CC=CC=C2)CC3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)O)CC4=CC=CC=C4.[Cl-].[Cl-]

InChI

InChI=1S/4C22H30NO.2ClH.2Zr/c4*1-21(2,3)18-12-17(20(24)19(13-18)22(4,5)6)15-23-14-16-10-8-7-9-11-16;;;;/h4*7-13,24H,14-15H2,1-6H3;2*1H;;/q4*-1;;;2*+4/p-2