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

C17H17ClO2Ti-2 — CID 19734747

IUPACcyclopenta-1,3-diene;phenol;titanium;chloride
SMILESOc1ccccc1.Oc1ccccc1.[C-]1=CC=CC1.[Cl-].[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;;/p-1
InChIKeyDSRUEOACSYEGIA-UHFFFAOYSA-M
MW336.64 g/mol
LogP1.09
Rot. Bonds

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

cyclopenta-1,3-diene;phenol;titanium;chloride (PubChem CID 19734747) has the molecular formula C17H17ClO2Ti-2 and a molecular weight of 336.64 g/mol. Its IUPAC name is cyclopenta-1,3-diene;phenol;titanium;chloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;phenol;titanium;chloride
PubChem CID19734747
Molecular FormulaC17H17ClO2Ti-2
Molecular Weight336.64 g/mol
Exact Mass336.04
IUPAC Namecyclopenta-1,3-diene;phenol;titanium;chloride
SMILESOc1ccccc1.Oc1ccccc1.[C-]1=CC=CC1.[Cl-].[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;;/p-1
InChIKeyDSRUEOACSYEGIA-UHFFFAOYSA-M
XLogP1.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.64
LogP ≤ 51.09
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

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CID 173207547
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CID 174807203
benzene;cyclopenta-1,3-diene;manganese
CID 67644722
cyclopenta-1,3-diene;N-phenylaniline;titanium(3+);dichloride
CID 173241560
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;phenol;titanium;chloride?
The IUPAC name of cyclopenta-1,3-diene;phenol;titanium;chloride (CID 19734747) is cyclopenta-1,3-diene;phenol;titanium;chloride.
What is the SMILES notation for cyclopenta-1,3-diene;phenol;titanium;chloride?
The canonical SMILES for cyclopenta-1,3-diene;phenol;titanium;chloride is Oc1ccccc1.Oc1ccccc1.[C-]1=CC=CC1.[Cl-].[Ti].
What is the InChIKey of cyclopenta-1,3-diene;phenol;titanium;chloride?
The InChIKey is DSRUEOACSYEGIA-UHFFFAOYSA-M. 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;;/p-1.
What are the key properties of cyclopenta-1,3-diene;phenol;titanium;chloride?
cyclopenta-1,3-diene;phenol;titanium;chloride has a molecular weight of 336.64 g/mol, XLogP of 1.09, 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;chloride is sourced from PubChem (CID 19734747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).