bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C53H68Cl2Zr-2 — CID 87363714

About bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87363714) has the molecular formula C53H68Cl2Zr-2 and a molecular weight of 867.26 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87363714
• Molecular Formula: C53H68Cl2Zr-2
• Molecular Weight: 867.26 g/mol
• Exact Mass: 864.38
• IUPAC Name: bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1ccc(C(=[Zr+2])c2ccc(C(C)(C)C)cc2)cc1.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C21H26.C11H17.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7-10,12H,11H2,1-6H3;7-14H,1-6H3;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: FAHWEBJQINUKKR-UHFFFAOYSA-L
• XLogP: 8.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.26
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87363714) is bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1ccc(C(=[Zr+2])c2ccc(C(C)(C)C)cc2)cc1.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].

What is the InChIKey of bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is FAHWEBJQINUKKR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C21H26.C11H17.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7-10,12H,11H2,1-6H3;7-14H,1-6H3;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 867.26 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87363714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).