2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride

C7H12Cl3Ti- — CID 173474544

IUPAC2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride
SMILESCCC1=CC[C-]=C1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C7H9.3ClH.Ti/c1-2-7-5-3-4-6-7;;;;/h5-6H,2-3H2,1H3;3*1H;/q-1;;;;
InChIKeyWVJTYIBIOQEFMS-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.35
Rot. Bonds1

About 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride

2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride (PubChem CID 173474544) has the molecular formula C7H12Cl3Ti- and a molecular weight of 250.40 g/mol. Its IUPAC name is 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride.

Molecular Properties

Compound Name2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride
PubChem CID173474544
Molecular FormulaC7H12Cl3Ti-
Molecular Weight250.40 g/mol
Exact Mass248.95
IUPAC Name2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride
SMILESCCC1=CC[C-]=C1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C7H9.3ClH.Ti/c1-2-7-5-3-4-6-7;;;;/h5-6H,2-3H2,1H3;3*1H;/q-1;;;;
InChIKeyWVJTYIBIOQEFMS-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.35
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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Related Compounds

bis(dimethylsilylidenezirconium(2+));tetrakis(2-ethylcyclopenta-1,3-diene);dichloride
CID 23296871
hafnium;2-propylcyclopenta-1,3-diene;difluoride
CID 174480165
CID 87140376
CID 87140376
bis(2-butylcyclopenta-1,3-diene);dimethylsilylidenezirconium(2+);dichloride
CID 87517272
benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87109309
2-(3-methylbutyl)cyclopenta-1,3-diene;zirconium
CID 174595951
benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide
CID 173283921
cyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);2-propylcyclopenta-1,3-diene
CID 173079907
2-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;dimethylsilylidenezirconium(2+)
CID 173079976
2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide
CID 173282418
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
CID 87109698
carbanide;cyclopenta-1,3-diene;2-pentylcyclopenta-1,3-diene;silylidenezirconium
CID 173079852

Frequently Asked Questions

What is the IUPAC name of 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride?
The IUPAC name of 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride (CID 173474544) is 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride.
What is the SMILES notation for 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride?
The canonical SMILES for 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride is CCC1=CC[C-]=C1.Cl.Cl.Cl.[Ti].
What is the InChIKey of 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride?
The InChIKey is WVJTYIBIOQEFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.3ClH.Ti/c1-2-7-5-3-4-6-7;;;;/h5-6H,2-3H2,1H3;3*1H;/q-1;;;;.
What are the key properties of 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride?
2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride has a molecular weight of 250.40 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride is sourced from PubChem (CID 173474544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).