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

C18H22F2Hf — CID 173157303

IUPACbis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride
SMILESCCC=CC1=CC[C-]=C1.CCC=CC1=CC[C-]=C1.[F-].[F-].[Hf+4]
InChIInChI=1S/2C9H11.2FH.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*3,6-8H,2,4H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyTZMRKYJEPITPMC-UHFFFAOYSA-L
MW454.86 g/mol
LogP-0.71
Rot. Bonds4

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

bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride (PubChem CID 173157303) has the molecular formula C18H22F2Hf and a molecular weight of 454.86 g/mol. Its IUPAC name is bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride.

Molecular Properties

Compound Namebis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride
PubChem CID173157303
Molecular FormulaC18H22F2Hf
Molecular Weight454.86 g/mol
Exact Mass456.12
IUPAC Namebis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride
SMILESCCC=CC1=CC[C-]=C1.CCC=CC1=CC[C-]=C1.[F-].[F-].[Hf+4]
InChIInChI=1S/2C9H11.2FH.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*3,6-8H,2,4H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyTZMRKYJEPITPMC-UHFFFAOYSA-L
XLogP-0.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 5-0.71
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-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride?
The IUPAC name of bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride (CID 173157303) is bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride.
What is the SMILES notation for bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride?
The canonical SMILES for bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride is CCC=CC1=CC[C-]=C1.CCC=CC1=CC[C-]=C1.[F-].[F-].[Hf+4].
What is the InChIKey of bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride?
The InChIKey is TZMRKYJEPITPMC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H11.2FH.Hf/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*3,6-8H,2,4H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride?
bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride has a molecular weight of 454.86 g/mol, XLogP of -0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-but-1-enylcyclopenta-1,3-diene);hafnium(4+);difluoride is sourced from PubChem (CID 173157303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).