Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)

C₂₂H₂₂Cl₂F₁₂Zr — CID 171392890

About Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)

Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) (PubChem CID 171392890) has the molecular formula C₂₂H₂₂Cl₂F₁₂Zr and a molecular weight of 676.52 g/mol. Its IUPAC name is bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+).

Molecular Properties

• Compound Name: Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)
• PubChem CID: 171392890
• Molecular Formula: C₂₂H₂₂Cl₂F₁₂Zr
• Molecular Weight: 676.52 g/mol
• Exact Mass: 674.00
• IUPAC Name: bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)
• SMILES: Cl[Zr+2]Cl.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F
• InChI: InChI=1S/2C11H11F6.2ClH.Zr/c2*12-10(13,14)6-4-8-2-1-3-9(8)5-7-11(15,16)17;;;/h2*1-3H,4-7H2;2*1H;/q2*-1;;;+4/p-2
• InChIKey: OJVSBHBNGJONEW-UHFFFAOYSA-L
• XLogP: 10.17
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.52
LogP ≤ 5	10.17
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(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)?

The IUPAC name of Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) (CID 171392890) is bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+).

What is the SMILES notation for Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)?

The canonical SMILES for Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) is Cl[Zr+2]Cl.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F.FC(F)(F)CCc1ccc[c-]1CCC(F)(F)F.

What is the InChIKey of Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)?

The InChIKey is OJVSBHBNGJONEW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H11F6.2ClH.Zr/c2*12-10(13,14)6-4-8-2-1-3-9(8)5-7-11(15,16)17;;;/h2*1-3H,4-7H2;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+)?

Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) has a molecular weight of 676.52 g/mol, XLogP of 10.17, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(1,5-bis(3,3,3-trifluoropropyl)cyclopenta-1,3-diene);dichlorozirconium(2+) is sourced from PubChem (CID 171392890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171392890 — identifiers, structure, computed properties (public domain)

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