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

C24H18F8O2Zr — CID 22676056

IUPACbis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+)
SMILESOc1ccc(C(F)(F)F)cc1F.Oc1ccc(C(F)(F)F)cc1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C7H4F4O.2C5H5.Zr/c2*8-5-3-4(7(9,10)11)1-2-6(5)12;2*1-2-4-5-3-1;/h2*1-3,12H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyMOHRFSFSPQKZTC-UHFFFAOYSA-N
MW581.61 g/mol
LogP7.71
Rot. Bonds

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

bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 22676056) has the molecular formula C24H18F8O2Zr and a molecular weight of 581.61 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID22676056
Molecular FormulaC24H18F8O2Zr
Molecular Weight581.61 g/mol
Exact Mass580.02
IUPAC Namebis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+)
SMILESOc1ccc(C(F)(F)F)cc1F.Oc1ccc(C(F)(F)F)cc1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C7H4F4O.2C5H5.Zr/c2*8-5-3-4(7(9,10)11)1-2-6(5)12;2*1-2-4-5-3-1;/h2*1-3,12H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyMOHRFSFSPQKZTC-UHFFFAOYSA-N
XLogP7.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+) (CID 22676056) is bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+) is Oc1ccc(C(F)(F)F)cc1F.Oc1ccc(C(F)(F)F)cc1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is MOHRFSFSPQKZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4F4O.2C5H5.Zr/c2*8-5-3-4(7(9,10)11)1-2-6(5)12;2*1-2-4-5-3-1;/h2*1-3,12H;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 581.61 g/mol, XLogP of 7.71, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22676056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).