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

C24H20F6O2Zr — CID 22676322

IUPACbis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C7H5F3O.2C5H5.Zr/c2*8-7(9,10)5-1-3-6(11)4-2-5;2*1-2-4-5-3-1;/h2*1-4,11H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyBLYVRWJIQCTKMO-UHFFFAOYSA-N
MW545.63 g/mol
LogP7.43
Rot. Bonds

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

bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 22676322) has the molecular formula C24H20F6O2Zr and a molecular weight of 545.63 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID22676322
Molecular FormulaC24H20F6O2Zr
Molecular Weight545.63 g/mol
Exact Mass544.04
IUPAC Namebis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C7H5F3O.2C5H5.Zr/c2*8-7(9,10)5-1-3-6(11)4-2-5;2*1-2-4-5-3-1;/h2*1-4,11H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyBLYVRWJIQCTKMO-UHFFFAOYSA-N
XLogP7.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 57.43
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(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(4-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 22676322) is bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) is Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is BLYVRWJIQCTKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5F3O.2C5H5.Zr/c2*8-7(9,10)5-1-3-6(11)4-2-5;2*1-2-4-5-3-1;/h2*1-4,11H;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 545.63 g/mol, XLogP of 7.43, 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(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22676322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).