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

C12H14Cl2Zr — CID 76518719

IUPACbis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C6H7.2ClH.Zr/c2*1-6-4-2-3-5-6;;;/h2*2,4H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySPAIAVHATNRSRH-UHFFFAOYSA-L
MW320.37 g/mol
LogP-2.60
Rot. Bonds

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

bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 76518719) has the molecular formula C12H14Cl2Zr and a molecular weight of 320.37 g/mol. Its IUPAC name is bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID76518719
Molecular FormulaC12H14Cl2Zr
Molecular Weight320.37 g/mol
Exact Mass317.95
IUPAC Namebis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C6H7.2ClH.Zr/c2*1-6-4-2-3-5-6;;;/h2*2,4H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySPAIAVHATNRSRH-UHFFFAOYSA-L
XLogP-2.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-2.60
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-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 76518719) is bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride is CC1=[C-]CC=C1.CC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is SPAIAVHATNRSRH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H7.2ClH.Zr/c2*1-6-4-2-3-5-6;;;/h2*2,4H,3H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 320.37 g/mol, XLogP of -2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 76518719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).