cyclopenta-1,3-diene;phenol;titanium;hydrochloride

C17H18ClO2Ti- — CID 173190949

IUPACcyclopenta-1,3-diene;phenol;titanium;hydrochloride
SMILESCl.Oc1ccccc1.Oc1ccccc1.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/2C6H6O.C5H5.ClH.Ti/c2*7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h2*1-5,7H;1-3H,4H2;1H;/q;;-1;;
InChIKeyDSRUEOACSYEGIA-UHFFFAOYSA-N
MW337.65 g/mol
LogP4.51
Rot. Bonds

About cyclopenta-1,3-diene;phenol;titanium;hydrochloride

cyclopenta-1,3-diene;phenol;titanium;hydrochloride (PubChem CID 173190949) has the molecular formula C17H18ClO2Ti- and a molecular weight of 337.65 g/mol. Its IUPAC name is cyclopenta-1,3-diene;phenol;titanium;hydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;phenol;titanium;hydrochloride
PubChem CID173190949
Molecular FormulaC17H18ClO2Ti-
Molecular Weight337.65 g/mol
Exact Mass337.05
IUPAC Namecyclopenta-1,3-diene;phenol;titanium;hydrochloride
SMILESCl.Oc1ccccc1.Oc1ccccc1.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/2C6H6O.C5H5.ClH.Ti/c2*7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h2*1-5,7H;1-3H,4H2;1H;/q;;-1;;
InChIKeyDSRUEOACSYEGIA-UHFFFAOYSA-N
XLogP4.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.65
LogP ≤ 54.51
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

cyclopenta-1,3-diene;phenol;titanium;chloride
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CID 173275029
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CID 173207547
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CID 174807203
CID 175036681
CID 175036681
benzene;cyclopenta-1,3-diene;manganese
CID 67644722
bromobenzene;cyclopenta-1,3-diene;zirconium
CID 174293313
bis(cyclopenta-1,3-diene);titanium(2+);hydrochloride
CID 20516591
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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;phenol;titanium;hydrochloride?
The IUPAC name of cyclopenta-1,3-diene;phenol;titanium;hydrochloride (CID 173190949) is cyclopenta-1,3-diene;phenol;titanium;hydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;phenol;titanium;hydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;phenol;titanium;hydrochloride is Cl.Oc1ccccc1.Oc1ccccc1.[C-]1=CC=CC1.[Ti].
What is the InChIKey of cyclopenta-1,3-diene;phenol;titanium;hydrochloride?
The InChIKey is DSRUEOACSYEGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O.C5H5.ClH.Ti/c2*7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h2*1-5,7H;1-3H,4H2;1H;/q;;-1;;.
What are the key properties of cyclopenta-1,3-diene;phenol;titanium;hydrochloride?
cyclopenta-1,3-diene;phenol;titanium;hydrochloride has a molecular weight of 337.65 g/mol, XLogP of 4.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;phenol;titanium;hydrochloride is sourced from PubChem (CID 173190949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).