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

C12H14Zr — CID 131719615

IUPACbis(1-methylcyclopenta-1,3-diene);zirconium(2+)
SMILESCc1ccc[cH-]1.Cc1ccc[cH-]1.[Zr+2]
InChIInChI=1S/2C6H7.Zr/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
InChIKeyOKICHZSTRJQITD-UHFFFAOYSA-N
MW249.47 g/mol
LogP3.43
Rot. Bonds

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

bis(1-methylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 131719615) has the molecular formula C12H14Zr and a molecular weight of 249.47 g/mol. Its IUPAC name is bis(1-methylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(1-methylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID131719615
Molecular FormulaC12H14Zr
Molecular Weight249.47 g/mol
Exact Mass248.01
IUPAC Namebis(1-methylcyclopenta-1,3-diene);zirconium(2+)
SMILESCc1ccc[cH-]1.Cc1ccc[cH-]1.[Zr+2]
InChIInChI=1S/2C6H7.Zr/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
InChIKeyOKICHZSTRJQITD-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 53.43
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(1-methylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(1-methylcyclopenta-1,3-diene);zirconium(2+) (CID 131719615) is bis(1-methylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(1-methylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(1-methylcyclopenta-1,3-diene);zirconium(2+) is Cc1ccc[cH-]1.Cc1ccc[cH-]1.[Zr+2].
What is the InChIKey of bis(1-methylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is OKICHZSTRJQITD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7.Zr/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2.
What are the key properties of bis(1-methylcyclopenta-1,3-diene);zirconium(2+)?
bis(1-methylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 249.47 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 131719615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).