bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride

C18H26F2Hf — CID 22323867

IUPACbis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[F-].[F-].[Hf+4]
InChIInChI=1S/2C9H13.2FH.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIYUYJGXWEBXVMD-UHFFFAOYSA-L
MW458.89 g/mol
LogP-0.26
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride

bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride (PubChem CID 22323867) has the molecular formula C18H26F2Hf and a molecular weight of 458.89 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride
PubChem CID22323867
Molecular FormulaC18H26F2Hf
Molecular Weight458.89 g/mol
Exact Mass460.15
IUPAC Namebis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[F-].[F-].[Hf+4]
InChIInChI=1S/2C9H13.2FH.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIYUYJGXWEBXVMD-UHFFFAOYSA-L
XLogP-0.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 5-0.26
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-butylcyclopenta-1,3-diene);hafnium(4+);difluoride?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride (CID 22323867) is bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[F-].[F-].[Hf+4].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride?
The InChIKey is IYUYJGXWEBXVMD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2FH.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride?
bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride has a molecular weight of 458.89 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride is sourced from PubChem (CID 22323867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).