3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride

C41H35Cl2F6Zr — CID 87921888

About 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride

3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87921888) has the molecular formula C41H35Cl2F6Zr and a molecular weight of 803.85 g/mol. Its IUPAC name is 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

• Compound Name: 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
• PubChem CID: 87921888
• Molecular Formula: C41H35Cl2F6Zr
• Molecular Weight: 803.85 g/mol
• Exact Mass: 801.11
• IUPAC Name: 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
• SMILES: CC(C)(C)c1ccc2c(c1)[C-]=c1c-2cc(=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c(C(C)(C)C)c1C1=CC=CC1.[Cl-].[Cl-].[Zr+3]
• InChI: InChI=1S/C41H35F6.2ClH.Zr/c1-38(2,3)30-19-20-31-27(21-30)22-33-32(31)23-34(37(39(4,5)6)36(33)24-9-7-8-10-24)35(25-11-15-28(16-12-25)40(42,43)44)26-13-17-29(18-14-26)41(45,46)47;;;/h7-9,11-21,23H,10H2,1-6H3;2*1H;/q-1;;;+3/p-2
• InChIKey: FUUFOELOZWWCQV-UHFFFAOYSA-L
• XLogP: 4.60
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.85
LogP ≤ 5	4.60
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 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?

The IUPAC name of 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87921888) is 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride.

What is the SMILES notation for 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?

The canonical SMILES for 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride is CC(C)(C)c1ccc2c(c1)[C-]=c1c-2cc(=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c(C(C)(C)C)c1C1=CC=CC1.[Cl-].[Cl-].[Zr+3].

What is the InChIKey of 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?

The InChIKey is FUUFOELOZWWCQV-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H35F6.2ClH.Zr/c1-38(2,3)30-19-20-31-27(21-30)22-33-32(31)23-34(37(39(4,5)6)36(33)24-9-7-8-10-24)35(25-11-15-28(16-12-25)40(42,43)44)26-13-17-29(18-14-26)41(45,46)47;;;/h7-9,11-21,23H,10H2,1-6H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride?

3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 803.85 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis[4-(trifluoromethyl)phenyl]methylidene]-2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87921888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).