bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)

C32H40F2O2Zr — CID 22676160

IUPACbis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.Oc1cccc(F)c1.Oc1cccc(F)c1.[Zr+2]
InChIInChI=1S/2C10H15.2C6H5FO.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;2*7-5-2-1-3-6(8)4-5;/h2*1-5H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyXUPRYCHPNHNCNL-UHFFFAOYSA-N
MW585.89 g/mol
LogP9.28
Rot. Bonds

About bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)

bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 22676160) has the molecular formula C32H40F2O2Zr and a molecular weight of 585.89 g/mol. Its IUPAC name is bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID22676160
Molecular FormulaC32H40F2O2Zr
Molecular Weight585.89 g/mol
Exact Mass584.20
IUPAC Namebis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.Oc1cccc(F)c1.Oc1cccc(F)c1.[Zr+2]
InChIInChI=1S/2C10H15.2C6H5FO.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;2*7-5-2-1-3-6(8)4-5;/h2*1-5H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyXUPRYCHPNHNCNL-UHFFFAOYSA-N
XLogP9.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.89
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+) with MolForge

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Related Compounds

4-[(1E,3R)-3-[(E)-2-(4-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
CID 46838284
4-[(1E,3R)-3-[(E)-2-(3-fluorophenyl)ethenyl]-3,7-dimethylocta-1,6-dienyl]phenol
CID 127029831
CID 139063016
CID 139063016
Bis(2-methylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
CID 18521223
Bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
CID 18521267
Bis(2-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
CID 22676031
Bis(2-butylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
CID 22676034
Bis(cyclopenta-1,3-diene);bis(2-fluoro-4-(trifluoromethyl)phenol);zirconium(2+)
CID 22676056
Bis(2-methylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
CID 22676063
Bis(2-butylcyclopenta-1,3-diene);bis(2-(trifluoromethyl)phenol);zirconium(2+)
CID 22676103
Bis(cyclopenta-1,3-diene);bis(4-(2,2,2-trifluoroethyl)phenol);zirconium(2+)
CID 22676151
Bis(cyclopenta-1,3-diene);bis(4-fluoro-2-(trifluoromethyl)phenol);zirconium(2+)
CID 22676222

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+) (CID 22676160) is bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+) is CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.Oc1cccc(F)c1.Oc1cccc(F)c1.[Zr+2].
What is the InChIKey of bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is XUPRYCHPNHNCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.2C6H5FO.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;2*7-5-2-1-3-6(8)4-5;/h2*1-5H3;2*1-4,8H;/q2*-1;;;+2.
What are the key properties of bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)?
bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 585.89 g/mol, XLogP of 9.28, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenol);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 22676160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).