bis(2-propan-2-ylphenol);zirconium(2+);dichloride

C18H24Cl2O2Zr — CID 174391119

IUPACbis(2-propan-2-ylphenol);zirconium(2+);dichloride
SMILESCC(C)c1ccccc1O.CC(C)c1ccccc1O.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C9H12O.2ClH.Zr/c2*1-7(2)8-5-3-4-6-9(8)10;;;/h2*3-7,10H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyRHLUEELXJGNGAT-UHFFFAOYSA-L
MW434.52 g/mol
LogP-0.96
Rot. Bonds2

About bis(2-propan-2-ylphenol);zirconium(2+);dichloride

bis(2-propan-2-ylphenol);zirconium(2+);dichloride (PubChem CID 174391119) has the molecular formula C18H24Cl2O2Zr and a molecular weight of 434.52 g/mol. Its IUPAC name is bis(2-propan-2-ylphenol);zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-propan-2-ylphenol);zirconium(2+);dichloride
PubChem CID174391119
Molecular FormulaC18H24Cl2O2Zr
Molecular Weight434.52 g/mol
Exact Mass432.02
IUPAC Namebis(2-propan-2-ylphenol);zirconium(2+);dichloride
SMILESCC(C)c1ccccc1O.CC(C)c1ccccc1O.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C9H12O.2ClH.Zr/c2*1-7(2)8-5-3-4-6-9(8)10;;;/h2*3-7,10H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyRHLUEELXJGNGAT-UHFFFAOYSA-L
XLogP-0.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-ylphenol);zirconium(2+);dichloride?
The IUPAC name of bis(2-propan-2-ylphenol);zirconium(2+);dichloride (CID 174391119) is bis(2-propan-2-ylphenol);zirconium(2+);dichloride.
What is the SMILES notation for bis(2-propan-2-ylphenol);zirconium(2+);dichloride?
The canonical SMILES for bis(2-propan-2-ylphenol);zirconium(2+);dichloride is CC(C)c1ccccc1O.CC(C)c1ccccc1O.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(2-propan-2-ylphenol);zirconium(2+);dichloride?
The InChIKey is RHLUEELXJGNGAT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H12O.2ClH.Zr/c2*1-7(2)8-5-3-4-6-9(8)10;;;/h2*3-7,10H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(2-propan-2-ylphenol);zirconium(2+);dichloride?
bis(2-propan-2-ylphenol);zirconium(2+);dichloride has a molecular weight of 434.52 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propan-2-ylphenol);zirconium(2+);dichloride is sourced from PubChem (CID 174391119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).