1,5-ditert-butyl-3-cyclopenta-1,4-dien-1-yl-2-methoxy-benzene; zirconium(2+); dichloride

Systemtic Name: 1,5-ditert-butyl-3-cyclopenta-1,4-dien-1-yl-2-methoxy-benzene; zirconium(2+); dichloride Openeye Name: 1,5-ditert-butyl-3-cyclopenta-1,4-dien-1-yl-2-methoxy-benzene; zirconium(2+); dichloride CAS Name: 1,5-ditert-butyl-3-(1-cyclopenta-1,4-dienyl)-2-methoxybenzene; zirconium(2+); dichloride IUPAC Name: 1,5-ditert-butyl-3-cyclopenta-1,4-dien-1-yl-2-methoxybenzene; zirconium(2+); dichloride Traditional Name: 1,5-ditert-butyl-3-cyclopenta-1,4-dien-1-yl-2-methoxy-benzene; zirconium(2+); dichloride Formula: C80H108Cl2O4Zr2-2 MolecularWeight: 1387.06512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)C2=[C-]CC=C2)OC)C(C)(C)C.CC(C)(C)C1=CC(=C(C(=C1)C2=[C-]CC=C2)OC)C(C)(C)C.CC(C)(C)C1=CC(=C(C(=C1)C2=[C-]CC=C2)OC)C(C)(C)C.CC(C)(C)C1=CC(=C(C(=C1)C2=[C-]CC=C2)OC)C(C)(C)C.[Cl-].[Cl-].[Zr+2].[Zr+2]

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)C2=[C-]CC=C2)OC)C(C)(C)C.CC(C)(C)C1=CC(=C(C(=C1)C2=[C-]CC=C2)OC)C(C)(C)C.CC(C)(C)C1=CC(=C(C(=C1)C2=[C-]CC=C2)OC)C(C)(C)C.CC(C)(C)C1=CC(=C(C(=C1)C2=[C-]CC=C2)OC)C(C)(C)C.[Cl-].[Cl-].[Zr+2].[Zr+2]

InChI

InChI=1S/4C20H27O.2ClH.2Zr/c4*1-19(2,3)15-12-16(14-10-8-9-11-14)18(21-7)17(13-15)20(4,5)6;;;;/h4*8,10,12-13H,9H2,1-7H3;2*1H;;/q4*-1;;;2*+2/p-2