bis(penta-1,3-diene);zirconium(2+);dihydrochloride

C10H16Cl2Zr — CID 173003583

IUPACbis(penta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCl.Cl.[H]/[C-]=C\C=CC.[H]/[C-]=C\C=CC.[Zr+2]
InChIInChI=1S/2C5H7.2ClH.Zr/c2*1-3-5-4-2;;;/h2*1,3-5H,2H3;2*1H;/q2*-1;;;+2
InChIKeyRXPVLDBSTWQGKX-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.94
Rot. Bonds2

About bis(penta-1,3-diene);zirconium(2+);dihydrochloride

bis(penta-1,3-diene);zirconium(2+);dihydrochloride (PubChem CID 173003583) has the molecular formula C10H16Cl2Zr and a molecular weight of 298.37 g/mol. Its IUPAC name is bis(penta-1,3-diene);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(penta-1,3-diene);zirconium(2+);dihydrochloride
PubChem CID173003583
Molecular FormulaC10H16Cl2Zr
Molecular Weight298.37 g/mol
Exact Mass295.97
IUPAC Namebis(penta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCl.Cl.[H]/[C-]=C\C=CC.[H]/[C-]=C\C=CC.[Zr+2]
InChIInChI=1S/2C5H7.2ClH.Zr/c2*1-3-5-4-2;;;/h2*1,3-5H,2H3;2*1H;/q2*-1;;;+2
InChIKeyRXPVLDBSTWQGKX-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(penta-1,3-diene);zirconium(2+);dihydrochloride?
The IUPAC name of bis(penta-1,3-diene);zirconium(2+);dihydrochloride (CID 173003583) is bis(penta-1,3-diene);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(penta-1,3-diene);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(penta-1,3-diene);zirconium(2+);dihydrochloride is Cl.Cl.[H]/[C-]=C\C=CC.[H]/[C-]=C\C=CC.[Zr+2].
What is the InChIKey of bis(penta-1,3-diene);zirconium(2+);dihydrochloride?
The InChIKey is RXPVLDBSTWQGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7.2ClH.Zr/c2*1-3-5-4-2;;;/h2*1,3-5H,2H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(penta-1,3-diene);zirconium(2+);dihydrochloride?
bis(penta-1,3-diene);zirconium(2+);dihydrochloride has a molecular weight of 298.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(penta-1,3-diene);zirconium(2+);dihydrochloride is sourced from PubChem (CID 173003583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).