bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride

C20H30Cl2Zr — CID 87376654

IUPACbis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCc1cc(CC)[c-](C)c1.CCc1cc(CC)[c-](C)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-4-9-6-8(3)10(5-2)7-9;;;/h2*6-7H,4-5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIESNYKIQYGVMIH-UHFFFAOYSA-L
MW432.59 g/mol
LogP-0.32
Rot. Bonds4

About bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride

bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 87376654) has the molecular formula C20H30Cl2Zr and a molecular weight of 432.59 g/mol. Its IUPAC name is bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID87376654
Molecular FormulaC20H30Cl2Zr
Molecular Weight432.59 g/mol
Exact Mass430.08
IUPAC Namebis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCc1cc(CC)[c-](C)c1.CCc1cc(CC)[c-](C)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-4-9-6-8(3)10(5-2)7-9;;;/h2*6-7H,4-5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIESNYKIQYGVMIH-UHFFFAOYSA-L
XLogP-0.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 5-0.32
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 87376654) is bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride is CCc1cc(CC)[c-](C)c1.CCc1cc(CC)[c-](C)c1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is IESNYKIQYGVMIH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H15.2ClH.Zr/c2*1-4-9-6-8(3)10(5-2)7-9;;;/h2*6-7H,4-5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 432.59 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-diethyl-5-methylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 87376654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).