2,4-ditert-butylphenolate; methylidenezirconium(2+); 2-methyl-4-phenyl-1H-inden-1-ide; chloride

Systemtic Name: 2,4-ditert-butylphenolate; methylidenezirconium(2+); 2-methyl-4-phenyl-1H-inden-1-ide; chloride Openeye Name: 2,4-ditert-butylphenolate; methylenezirconium(2+); 2-methyl-4-phenyl-1H-inden-1-ide; chloride CAS Name: 2,4-ditert-butylphenolate; methylenezirconium(2+); 2-methyl-4-phenyl-1H-inden-1-ide; chloride IUPAC Name: 2,4-ditert-butylphenolate; methylidenezirconium(2+); 2-methyl-4-phenyl-1H-inden-1-ide; chloride Traditional Name: 2,4-ditert-butylphenolate; methylenezirconium(2+); 2-methyl-4-phenyl-1H-inden-1-ide; chloride Formula: C47H49ClOZr-2 MolecularWeight: 756.56836

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C([CH-]1)C=CC=C2C3=CC=CC=C3.CC1=CC2=C([CH-]1)C=CC=C2C3=CC=CC=C3.CC(C)(C)C1=CC(=C(C=C1)[O-])C(C)(C)C.C=[Zr+2].[Cl-]

Isomeric SMILES

CC1=CC2=C([CH-]1)C=CC=C2C3=CC=CC=C3.CC1=CC2=C([CH-]1)C=CC=C2C3=CC=CC=C3.CC(C)(C)C1=CC(=C(C=C1)[O-])C(C)(C)C.C=[Zr+2].[Cl-]

InChI

InChI=1S/2C16H13.C14H22O.CH2.ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;;;/h2*2-11H,1H3;7-9,15H,1-6H3;1H2;1H;/q2*-1;;;;+2/p-2