bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride

C21H32F2Zr-2 — CID 87532027

IUPACbis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].[F-].[F-]
InChIInChI=1S/2C9H13.C3H6.2FH.Zr/c2*1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h2*6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZLMYXDIKQIXSMG-UHFFFAOYSA-L
MW413.71 g/mol
LogP0.20
Rot. Bonds

About bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride

bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride (PubChem CID 87532027) has the molecular formula C21H32F2Zr-2 and a molecular weight of 413.71 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride.

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride
PubChem CID87532027
Molecular FormulaC21H32F2Zr-2
Molecular Weight413.71 g/mol
Exact Mass412.15
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].[F-].[F-]
InChIInChI=1S/2C9H13.C3H6.2FH.Zr/c2*1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h2*6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZLMYXDIKQIXSMG-UHFFFAOYSA-L
XLogP0.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 50.20
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-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride (CID 87532027) is bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride.
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride is CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].[F-].[F-].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride?
The InChIKey is ZLMYXDIKQIXSMG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.C3H6.2FH.Zr/c2*1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h2*6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride?
bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride has a molecular weight of 413.71 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);difluoride is sourced from PubChem (CID 87532027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).