bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride

C14H18Cl2Zr — CID 21226306

IUPACbis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCC1=[C-]CC=C1.CCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C7H9.2ClH.Zr/c2*1-2-7-5-3-4-6-7;;;/h2*3,5H,2,4H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyISSLLUYVEDAOJK-UHFFFAOYSA-L
MW348.43 g/mol
LogP-1.82
Rot. Bonds2

About bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride

bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 21226306) has the molecular formula C14H18Cl2Zr and a molecular weight of 348.43 g/mol. Its IUPAC name is bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID21226306
Molecular FormulaC14H18Cl2Zr
Molecular Weight348.43 g/mol
Exact Mass345.98
IUPAC Namebis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCC1=[C-]CC=C1.CCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C7H9.2ClH.Zr/c2*1-2-7-5-3-4-6-7;;;/h2*3,5H,2,4H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyISSLLUYVEDAOJK-UHFFFAOYSA-L
XLogP-1.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-1.82
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 bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 21226306) is bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride is CCC1=[C-]CC=C1.CCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is ISSLLUYVEDAOJK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H9.2ClH.Zr/c2*1-2-7-5-3-4-6-7;;;/h2*3,5H,2,4H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 348.43 g/mol, XLogP of -1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 21226306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).