cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C12H14Cl2Zr — CID 87394647

IUPACcyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=C(C)C[C-]=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C7H9.C5H5.2ClH.Zr/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;/h4H,5H2,1-2H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyDFOGRFSIBQQTLH-UHFFFAOYSA-L
MW320.37 g/mol
LogP-2.60
Rot. Bonds

About cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride

cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87394647) has the molecular formula C12H14Cl2Zr and a molecular weight of 320.37 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87394647
Molecular FormulaC12H14Cl2Zr
Molecular Weight320.37 g/mol
Exact Mass317.95
IUPAC Namecyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=C(C)C[C-]=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C7H9.C5H5.2ClH.Zr/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;/h4H,5H2,1-2H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyDFOGRFSIBQQTLH-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 cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87394647) is cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC1=C(C)C[C-]=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is DFOGRFSIBQQTLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H9.C5H5.2ClH.Zr/c1-6-4-3-5-7(6)2;1-2-4-5-3-1;;;/h4H,5H2,1-2H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-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 cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87394647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).