bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride

C16H22F2Zr — CID 86584684

IUPACbis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride
SMILESCCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[F-].[F-].[Zr+4]
InChIInChI=1S/2C8H11.2FH.Zr/c2*1-2-5-8-6-3-4-7-8;;;/h2*3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUHJSTHLBTRNWPS-UHFFFAOYSA-L
MW343.57 g/mol
LogP-1.04
Rot. Bonds4

About bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride

bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride (PubChem CID 86584684) has the molecular formula C16H22F2Zr and a molecular weight of 343.57 g/mol. Its IUPAC name is bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride.

Molecular Properties

Compound Namebis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride
PubChem CID86584684
Molecular FormulaC16H22F2Zr
Molecular Weight343.57 g/mol
Exact Mass342.07
IUPAC Namebis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride
SMILESCCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[F-].[F-].[Zr+4]
InChIInChI=1S/2C8H11.2FH.Zr/c2*1-2-5-8-6-3-4-7-8;;;/h2*3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUHJSTHLBTRNWPS-UHFFFAOYSA-L
XLogP-1.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.57
LogP ≤ 5-1.04
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 bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride?
The IUPAC name of bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride (CID 86584684) is bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride.
What is the SMILES notation for bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride?
The canonical SMILES for bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride is CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[F-].[F-].[Zr+4].
What is the InChIKey of bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride?
The InChIKey is UHJSTHLBTRNWPS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H11.2FH.Zr/c2*1-2-5-8-6-3-4-7-8;;;/h2*3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride?
bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride has a molecular weight of 343.57 g/mol, XLogP of -1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propylcyclopenta-1,3-diene);zirconium(4+);difluoride is sourced from PubChem (CID 86584684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).