5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride

C₉H₁₃F₂Zr — CID 158815990

About 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride

5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride (PubChem CID 158815990) has the molecular formula C₉H₁₃F₂Zr and a molecular weight of 250.42 g/mol. Its IUPAC name is 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride.

Molecular Properties

• Compound Name: 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride
• PubChem CID: 158815990
• Molecular Formula: C₉H₁₃F₂Zr
• Molecular Weight: 250.42 g/mol
• Exact Mass: 249.00
• IUPAC Name: 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride
• SMILES: CCCC[c-]1cccc1.[F-].[F-].[Zr+3]
• InChI: InChI=1S/C9H13.2FH.Zr/c1-2-3-6-9-7-4-5-8-9;;;/h4-5,7-8H,2-3,6H2,1H3;2*1H;/q-1;;;+3/p-2
• InChIKey: QOFKPEDIUYSYOG-UHFFFAOYSA-L
• XLogP: -3.25
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.42
LogP ≤ 5	-3.25
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 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride?

The IUPAC name of 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride (CID 158815990) is 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride.

What is the SMILES notation for 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride?

The canonical SMILES for 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride is CCCC[c-]1cccc1.[F-].[F-].[Zr+3].

What is the InChIKey of 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride?

The InChIKey is QOFKPEDIUYSYOG-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13.2FH.Zr/c1-2-3-6-9-7-4-5-8-9;;;/h4-5,7-8H,2-3,6H2,1H3;2*1H;/q-1;;;+3/p-2.

What are the key properties of 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride?

5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride has a molecular weight of 250.42 g/mol, XLogP of -3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride is sourced from PubChem (CID 158815990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158815990 — identifiers, structure, computed properties (public domain)

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