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

C22H20F2O2Zr — CID 141004832

IUPACbis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)
SMILESOc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C6H5FO.2C5H5.Zr/c2*7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;/h2*1-4,8H;2*1-5H;/q;;2*-1;+2
InChIKeySXBZCXXLOMEATP-UHFFFAOYSA-N
MW445.62 g/mol
LogP5.87
Rot. Bonds

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

bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) (PubChem CID 141004832) has the molecular formula C22H20F2O2Zr and a molecular weight of 445.62 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)
PubChem CID141004832
Molecular FormulaC22H20F2O2Zr
Molecular Weight445.62 g/mol
Exact Mass444.05
IUPAC Namebis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)
SMILESOc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C6H5FO.2C5H5.Zr/c2*7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;/h2*1-4,8H;2*1-5H;/q;;2*-1;+2
InChIKeySXBZCXXLOMEATP-UHFFFAOYSA-N
XLogP5.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 55.87
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-fluorophenol);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-fluorophenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) (CID 141004832) is bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) is Oc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)?
The InChIKey is SXBZCXXLOMEATP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5FO.2C5H5.Zr/c2*7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;/h2*1-4,8H;2*1-5H;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) has a molecular weight of 445.62 g/mol, XLogP of 5.87, 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-fluorophenol);zirconium(2+) is sourced from PubChem (CID 141004832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).