1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride

C11H17Cl2Zr — CID 22987093

IUPAC1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCC1=[C-]CC(CC)=C1CC.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C11H17.2ClH.Zr/c1-4-9-7-8-10(5-2)11(9)6-3;;;/h4-7H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyOQKNJKKPHBWICQ-UHFFFAOYSA-L
MW311.39 g/mol
LogP-2.35
Rot. Bonds3

About 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride

1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 22987093) has the molecular formula C11H17Cl2Zr and a molecular weight of 311.39 g/mol. Its IUPAC name is 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID22987093
Molecular FormulaC11H17Cl2Zr
Molecular Weight311.39 g/mol
Exact Mass308.98
IUPAC Name1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCC1=[C-]CC(CC)=C1CC.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C11H17.2ClH.Zr/c1-4-9-7-8-10(5-2)11(9)6-3;;;/h4-7H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyOQKNJKKPHBWICQ-UHFFFAOYSA-L
XLogP-2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 5-2.35
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride (CID 22987093) is 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride is CCC1=[C-]CC(CC)=C1CC.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is OQKNJKKPHBWICQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H17.2ClH.Zr/c1-4-9-7-8-10(5-2)11(9)6-3;;;/h4-7H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride?
1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 311.39 g/mol, XLogP of -2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triethylcyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 22987093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).