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

C26H24F6O2Zr — CID 22676063

IUPACbis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr+2]
InChIInChI=1S/2C7H5F3O.2C6H7.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;2*1-6-4-2-3-5-6;/h2*1-4,11H;2*2,4H,3H2,1H3;/q;;2*-1;+2
InChIKeyMPMUGWQAOPLRFC-UHFFFAOYSA-N
MW573.69 g/mol
LogP8.21
Rot. Bonds

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

bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 22676063) has the molecular formula C26H24F6O2Zr and a molecular weight of 573.69 g/mol. Its IUPAC name is bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID22676063
Molecular FormulaC26H24F6O2Zr
Molecular Weight573.69 g/mol
Exact Mass572.07
IUPAC Namebis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr+2]
InChIInChI=1S/2C7H5F3O.2C6H7.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;2*1-6-4-2-3-5-6;/h2*1-4,11H;2*2,4H,3H2,1H3;/q;;2*-1;+2
InChIKeyMPMUGWQAOPLRFC-UHFFFAOYSA-N
XLogP8.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(2-methylcyclopenta-1,3-diene);bis(2-(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

Related Compounds

bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)
CID 23077064
ethane;2-(trifluoromethyl)phenol
CID 142291947
2-(trifluoromethyl)phenol
CID 162212145
methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)
CID 22027318
benzoic acid;2-methylcyclopenta-1,3-diene;titanium
CID 18780892
bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
CID 87777488
manganese;2-methylcyclopenta-1,3-diene
CID 67103355
carbanide;bis(2-methylcyclopenta-1,3-diene);titanium(4+)
CID 21256036
hydride;bis(2-methylcyclopenta-1,3-diene);tantalum(2+)
CID 173032575
CID 173115631
CID 173115631
carbonic acid;cobalt;2-methylcyclopenta-1,3-diene
CID 175530723
bis(2-tert-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)
CID 22676064

Frequently Asked Questions

What is the IUPAC name of bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) (CID 22676063) is bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) is CC1=[C-]CC=C1.CC1=[C-]CC=C1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr+2].
What is the InChIKey of bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is MPMUGWQAOPLRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5F3O.2C6H7.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;2*1-6-4-2-3-5-6;/h2*1-4,11H;2*2,4H,3H2,1H3;/q;;2*-1;+2.
What are the key properties of bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)?
bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 573.69 g/mol, XLogP of 8.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22676063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).