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

C32H36F6O2Zr — CID 22676031

IUPACbis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
InChIInChI=1S/2C9H13.2C7H5F3O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-1-3-6(11)4-2-5;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyAYUFXSOKCZCOLP-UHFFFAOYSA-N
MW657.85 g/mol
LogP10.55
Rot. Bonds6

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

bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 22676031) has the molecular formula C32H36F6O2Zr and a molecular weight of 657.85 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID22676031
Molecular FormulaC32H36F6O2Zr
Molecular Weight657.85 g/mol
Exact Mass656.17
IUPAC Namebis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
InChIInChI=1S/2C9H13.2C7H5F3O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-1-3-6(11)4-2-5;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyAYUFXSOKCZCOLP-UHFFFAOYSA-N
XLogP10.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(2-butylcyclopenta-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(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 22676031) is bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is AYUFXSOKCZCOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2C7H5F3O.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*8-7(9,10)5-1-3-6(11)4-2-5;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,11H;/q2*-1;;;+2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 657.85 g/mol, XLogP of 10.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22676031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).