bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

C47H50Cl2F6Zr-2 — CID 87465867

About bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87465867) has the molecular formula C47H50Cl2F6Zr-2 and a molecular weight of 891.03 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
• PubChem CID: 87465867
• Molecular Formula: C47H50Cl2F6Zr-2
• Molecular Weight: 891.03 g/mol
• Exact Mass: 888.23
• IUPAC Name: bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
• SMILES: CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC1=[C-]C(C)C=C1C(C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C15H8F6.C11H17.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7-13H,1-6H3;1-6,8-9H;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: HRPMAVWVGWGEAW-UHFFFAOYSA-L
• XLogP: 8.51
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.03
LogP ≤ 5	8.51
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[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

The IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87465867) is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC1=[C-]C(C)C=C1C(C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].

What is the InChIKey of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

The InChIKey is HRPMAVWVGWGEAW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H8F6.C11H17.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7-13H,1-6H3;1-6,8-9H;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 891.03 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87465867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).