bis(2-tert-butyl-6-methylphenol);dichlorotitanium

C22H32Cl2O2Ti — CID 15872809

IUPACbis(2-tert-butyl-6-methylphenol);dichlorotitanium
SMILESCc1cccc(C(C)(C)C)c1O.Cc1cccc(C(C)(C)C)c1O.Cl[Ti]Cl
InChIInChI=1S/2C11H16O.2ClH.Ti/c2*1-8-6-5-7-9(10(8)12)11(2,3)4;;;/h2*5-7,12H,1-4H3;2*1H;/q;;;;+2/p-2
InChIKeyXPWCJQHEDOTLET-UHFFFAOYSA-L
MW447.27 g/mol
LogP7.37
Rot. Bonds

About bis(2-tert-butyl-6-methylphenol);dichlorotitanium

bis(2-tert-butyl-6-methylphenol);dichlorotitanium (PubChem CID 15872809) has the molecular formula C22H32Cl2O2Ti and a molecular weight of 447.27 g/mol. Its IUPAC name is bis(2-tert-butyl-6-methylphenol);dichlorotitanium.

Molecular Properties

Compound Namebis(2-tert-butyl-6-methylphenol);dichlorotitanium
PubChem CID15872809
Molecular FormulaC22H32Cl2O2Ti
Molecular Weight447.27 g/mol
Exact Mass446.13
IUPAC Namebis(2-tert-butyl-6-methylphenol);dichlorotitanium
SMILESCc1cccc(C(C)(C)C)c1O.Cc1cccc(C(C)(C)C)c1O.Cl[Ti]Cl
InChIInChI=1S/2C11H16O.2ClH.Ti/c2*1-8-6-5-7-9(10(8)12)11(2,3)4;;;/h2*5-7,12H,1-4H3;2*1H;/q;;;;+2/p-2
InChIKeyXPWCJQHEDOTLET-UHFFFAOYSA-L
XLogP7.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-methylphenol);dichlorotitanium?
The IUPAC name of bis(2-tert-butyl-6-methylphenol);dichlorotitanium (CID 15872809) is bis(2-tert-butyl-6-methylphenol);dichlorotitanium.
What is the SMILES notation for bis(2-tert-butyl-6-methylphenol);dichlorotitanium?
The canonical SMILES for bis(2-tert-butyl-6-methylphenol);dichlorotitanium is Cc1cccc(C(C)(C)C)c1O.Cc1cccc(C(C)(C)C)c1O.Cl[Ti]Cl.
What is the InChIKey of bis(2-tert-butyl-6-methylphenol);dichlorotitanium?
The InChIKey is XPWCJQHEDOTLET-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H16O.2ClH.Ti/c2*1-8-6-5-7-9(10(8)12)11(2,3)4;;;/h2*5-7,12H,1-4H3;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(2-tert-butyl-6-methylphenol);dichlorotitanium?
bis(2-tert-butyl-6-methylphenol);dichlorotitanium has a molecular weight of 447.27 g/mol, XLogP of 7.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-methylphenol);dichlorotitanium is sourced from PubChem (CID 15872809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).