cyclohexylbenzene;titanium;trihydrochloride

C12H18Cl3Ti- — CID 173441767

IUPACcyclohexylbenzene;titanium;trihydrochloride
SMILESCl.Cl.Cl.[Ti].[c-]1ccc(C2CCCCC2)cc1
InChIInChI=1S/C12H15.3ClH.Ti/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;;;;/h5-6,9-11H,1,3-4,7-8H2;3*1H;/q-1;;;;
InChIKeyZQQDAQCLESVFNH-UHFFFAOYSA-N
MW316.50 g/mol
LogP4.80
Rot. Bonds1

About cyclohexylbenzene;titanium;trihydrochloride

cyclohexylbenzene;titanium;trihydrochloride (PubChem CID 173441767) has the molecular formula C12H18Cl3Ti- and a molecular weight of 316.50 g/mol. Its IUPAC name is cyclohexylbenzene;titanium;trihydrochloride.

Molecular Properties

Compound Namecyclohexylbenzene;titanium;trihydrochloride
PubChem CID173441767
Molecular FormulaC12H18Cl3Ti-
Molecular Weight316.50 g/mol
Exact Mass315.00
IUPAC Namecyclohexylbenzene;titanium;trihydrochloride
SMILESCl.Cl.Cl.[Ti].[c-]1ccc(C2CCCCC2)cc1
InChIInChI=1S/C12H15.3ClH.Ti/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;;;;/h5-6,9-11H,1,3-4,7-8H2;3*1H;/q-1;;;;
InChIKeyZQQDAQCLESVFNH-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylbenzene;titanium;trihydrochloride?
The IUPAC name of cyclohexylbenzene;titanium;trihydrochloride (CID 173441767) is cyclohexylbenzene;titanium;trihydrochloride.
What is the SMILES notation for cyclohexylbenzene;titanium;trihydrochloride?
The canonical SMILES for cyclohexylbenzene;titanium;trihydrochloride is Cl.Cl.Cl.[Ti].[c-]1ccc(C2CCCCC2)cc1.
What is the InChIKey of cyclohexylbenzene;titanium;trihydrochloride?
The InChIKey is ZQQDAQCLESVFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15.3ClH.Ti/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;;;;/h5-6,9-11H,1,3-4,7-8H2;3*1H;/q-1;;;;.
What are the key properties of cyclohexylbenzene;titanium;trihydrochloride?
cyclohexylbenzene;titanium;trihydrochloride has a molecular weight of 316.50 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylbenzene;titanium;trihydrochloride is sourced from PubChem (CID 173441767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).