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

C43H36Cl2F12Zr-2 — CID 87102734

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

bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87102734) has the molecular formula C43H36Cl2F12Zr-2 and a molecular weight of 942.87 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
• PubChem CID: 87102734
• Molecular Formula: C43H36Cl2F12Zr-2
• Molecular Weight: 942.87 g/mol
• Exact Mass: 940.11
• IUPAC Name: bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
• SMILES: CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.FC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C17H6F12.C5H5.2ClH.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;18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;1-2-4-5-3-1;;;/h7-13H,1-6H3;2-7H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: GJOJFPAPHUIGBJ-UHFFFAOYSA-L
• XLogP: 8.50
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.87
LogP ≤ 5	8.50
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[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87102734) is bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

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

The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.FC(F)(F)c1cc(C(=[Zr+2])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[C-]1=CC=CC1.[Cl-].[Cl-].

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

The InChIKey is GJOJFPAPHUIGBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C17H6F12.C5H5.2ClH.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;18-14(19,20)10-2-8(3-11(6-10)15(21,22)23)1-9-4-12(16(24,25)26)7-13(5-9)17(27,28)29;1-2-4-5-3-1;;;/h7-13H,1-6H3;2-7H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

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

bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 942.87 g/mol, XLogP of 8.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87102734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).