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

C9H13F2Zr — CID 158815990

IUPAC5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride
SMILESCCCC[c-]1cccc1.[F-].[F-].[Zr+3]
InChIInChI=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
InChIKeyQOFKPEDIUYSYOG-UHFFFAOYSA-L
MW250.42 g/mol
LogP-3.25
Rot. Bonds3

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 Name5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride
PubChem CID158815990
Molecular FormulaC9H13F2Zr
Molecular Weight250.42 g/mol
Exact Mass249.00
IUPAC Name5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride
SMILESCCCC[c-]1cccc1.[F-].[F-].[Zr+3]
InChIInChI=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
InChIKeyQOFKPEDIUYSYOG-UHFFFAOYSA-L
XLogP-3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.42
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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).