bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride

C12H13Cl2Zr-3 — CID 172829697

IUPACbis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride
SMILES[Cl-].[Cl-].[H][C-]=C.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.C2H3.2ClH.Zr/c2*1-2-4-5-3-1;1-2;;;/h2*1-5H;1H,2H2;2*1H;/q3*-1;;;+2/p-2
InChIKeyHLWQJGDXWDRTLW-UHFFFAOYSA-L
MW319.37 g/mol
LogP-2.58
Rot. Bonds

About bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride

bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride (PubChem CID 172829697) has the molecular formula C12H13Cl2Zr-3 and a molecular weight of 319.37 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride
PubChem CID172829697
Molecular FormulaC12H13Cl2Zr-3
Molecular Weight319.37 g/mol
Exact Mass316.95
IUPAC Namebis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride
SMILES[Cl-].[Cl-].[H][C-]=C.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.C2H3.2ClH.Zr/c2*1-2-4-5-3-1;1-2;;;/h2*1-5H;1H,2H2;2*1H;/q3*-1;;;+2/p-2
InChIKeyHLWQJGDXWDRTLW-UHFFFAOYSA-L
XLogP-2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-2.58
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(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride (CID 172829697) is bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride is [Cl-].[Cl-].[H][C-]=C.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride?
The InChIKey is HLWQJGDXWDRTLW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.C2H3.2ClH.Zr/c2*1-2-4-5-3-1;1-2;;;/h2*1-5H;1H,2H2;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride?
bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride has a molecular weight of 319.37 g/mol, XLogP of -2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);ethene;zirconium(2+);dichloride is sourced from PubChem (CID 172829697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).