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

C28H28F6O2Zr — CID 87777488

IUPACbis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC1=[C-]C(C)=CC1.CC1=[C-]C(C)=CC1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr+2]
InChIInChI=1S/2C7H5F3O.2C7H9.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;2*1-6-3-4-7(2)5-6;/h2*1-4,11H;2*3H,4H2,1-2H3;/q;;2*-1;+2
InChIKeyLDHFAVBUPREXTF-UHFFFAOYSA-N
MW601.74 g/mol
LogP8.99
Rot. Bonds

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

bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 87777488) has the molecular formula C28H28F6O2Zr and a molecular weight of 601.74 g/mol. Its IUPAC name is bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID87777488
Molecular FormulaC28H28F6O2Zr
Molecular Weight601.74 g/mol
Exact Mass600.10
IUPAC Namebis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC1=[C-]C(C)=CC1.CC1=[C-]C(C)=CC1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr+2]
InChIInChI=1S/2C7H5F3O.2C7H9.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;2*1-6-3-4-7(2)5-6;/h2*1-4,11H;2*3H,4H2,1-2H3;/q;;2*-1;+2
InChIKeyLDHFAVBUPREXTF-UHFFFAOYSA-N
XLogP8.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(trifluoromethyl)phenol
CID 142291947
2-(trifluoromethyl)phenol
CID 162212145
bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
CID 22676063
cyclopenta-1,3-diene;bis(2-(trifluoromethyl)phenol);zirconium
CID 154426888
2-methyl-4-[2-(trifluoromethyl)phenyl]phenol
CID 53219065
2-(1,1-difluoro-2,2-dimethylpropyl)phenol
CID 83855896
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
2-[chloro(difluoro)methyl]phenol
CID 19981781
bis(2-butylcyclopenta-1,3-diene);hafnium;bis(2-(trifluoromethyl)phenol)
CID 23077064
2-methyl-6-(trifluoromethyl)phenol
CID 14672062
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) (CID 87777488) is bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) is CC1=[C-]C(C)=CC1.CC1=[C-]C(C)=CC1.Oc1ccccc1C(F)(F)F.Oc1ccccc1C(F)(F)F.[Zr+2].
What is the InChIKey of bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is LDHFAVBUPREXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5F3O.2C7H9.Zr/c2*8-7(9,10)5-3-1-2-4-6(5)11;2*1-6-3-4-7(2)5-6;/h2*1-4,11H;2*3H,4H2,1-2H3;/q;;2*-1;+2.
What are the key properties of bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)?
bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 601.74 g/mol, XLogP of 8.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 87777488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).