carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)

C14H14F6Zr — CID 22676436

IUPACcarbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)
SMILESFC(F)(F)C1=[C-]CC=C1.FC(F)(F)C1=[C-]CC=C1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/2C6H4F3.2CH3.Zr/c2*7-6(8,9)5-3-1-2-4-5;;;/h2*1,3H,2H2;2*1H3;/q4*-1;+4
InChIKeyQUNNQFNAOIBBQJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.37
Rot. Bonds

About carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)

carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+) (PubChem CID 22676436) has the molecular formula C14H14F6Zr and a molecular weight of 387.48 g/mol. Its IUPAC name is carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+).

Molecular Properties

Compound Namecarbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)
PubChem CID22676436
Molecular FormulaC14H14F6Zr
Molecular Weight387.48 g/mol
Exact Mass386.00
IUPAC Namecarbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)
SMILESFC(F)(F)C1=[C-]CC=C1.FC(F)(F)C1=[C-]CC=C1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/2C6H4F3.2CH3.Zr/c2*7-6(8,9)5-3-1-2-4-5;;;/h2*1,3H,2H2;2*1H3;/q4*-1;+4
InChIKeyQUNNQFNAOIBBQJ-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.37
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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Related Compounds

5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene
CID 71429349
Bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(2+)
CID 18431329
Cyclopenta-1,3-diene;2-(trifluoromethyl)cyclopenta-1,3-diene;zirconium(2+)
CID 18431339
Hydride;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)
CID 21226304
Hydride;titanium(4+);bis(2-(trifluoromethyl)cyclopenta-1,3-diene)
CID 22023589
Cyclopenta-1,3-diene;hafnium(4+);hydride;2-(trifluoromethyl)cyclopenta-1,3-diene
CID 22023592
Cyclopenta-1,3-diene;hydride;titanium(4+);2-(trifluoromethyl)cyclopenta-1,3-diene
CID 22023608
Cyclopenta-1,3-diene;hydride;2-(trifluoromethyl)cyclopenta-1,3-diene;zirconium(4+)
CID 22023631
Hafnium(4+);hydride;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)
CID 22023633
Dichlorotitanium;bis(2-(trifluoromethyl)cyclopenta-1,3-diene)
CID 22074040
1,2-Bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)
CID 22416119
5-[1-(Trifluoromethyl)-2,2,2-trifluoroethylidene]-1,3-cyclopentadiene
CID 22456538

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)?
The IUPAC name of carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+) (CID 22676436) is carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+).
What is the SMILES notation for carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)?
The canonical SMILES for carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+) is FC(F)(F)C1=[C-]CC=C1.FC(F)(F)C1=[C-]CC=C1.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)?
The InChIKey is QUNNQFNAOIBBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4F3.2CH3.Zr/c2*7-6(8,9)5-3-1-2-4-5;;;/h2*1,3H,2H2;2*1H3;/q4*-1;+4.
What are the key properties of carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+)?
carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+) has a molecular weight of 387.48 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(2-(trifluoromethyl)cyclopenta-1,3-diene);zirconium(4+) is sourced from PubChem (CID 22676436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).