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

C26H24F6O2Zr — CID 22676151

IUPACbis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+)
SMILESOc1ccc(CC(F)(F)F)cc1.Oc1ccc(CC(F)(F)F)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H7F3O.2C5H5.Zr/c2*9-8(10,11)5-6-1-3-7(12)4-2-6;2*1-2-4-5-3-1;/h2*1-4,12H,5H2;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyCRPGVYHVIDRJDU-UHFFFAOYSA-N
MW573.69 g/mol
LogP7.60
Rot. Bonds2

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

bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+) (PubChem CID 22676151) has the molecular formula C26H24F6O2Zr and a molecular weight of 573.69 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+)
PubChem CID22676151
Molecular FormulaC26H24F6O2Zr
Molecular Weight573.69 g/mol
Exact Mass572.07
IUPAC Namebis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+)
SMILESOc1ccc(CC(F)(F)F)cc1.Oc1ccc(CC(F)(F)F)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H7F3O.2C5H5.Zr/c2*9-8(10,11)5-6-1-3-7(12)4-2-6;2*1-2-4-5-3-1;/h2*1-4,12H,5H2;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyCRPGVYHVIDRJDU-UHFFFAOYSA-N
XLogP7.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 57.60
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)phenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+) (CID 22676151) is bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+) is Oc1ccc(CC(F)(F)F)cc1.Oc1ccc(CC(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-(2,2,2-trifluoroethyl)phenol);zirconium(2+)?
The InChIKey is CRPGVYHVIDRJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7F3O.2C5H5.Zr/c2*9-8(10,11)5-6-1-3-7(12)4-2-6;2*1-2-4-5-3-1;/h2*1-4,12H,5H2;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+) has a molecular weight of 573.69 g/mol, XLogP of 7.60, 2 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-(2,2,2-trifluoroethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22676151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).