bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride

C22H34Cl2Zr — CID 161190179

IUPACbis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCC(C)c1ccc[c-]1C(C)C.CC(C)c1ccc[c-]1C(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H17.2ClH.Zr/c2*1-8(2)10-6-5-7-11(10)9(3)4;;;/h2*5-9H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUXLFYZYENBMGPT-UHFFFAOYSA-L
MW460.64 g/mol
LogP1.31
Rot. Bonds4

About bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride

bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 161190179) has the molecular formula C22H34Cl2Zr and a molecular weight of 460.64 g/mol. Its IUPAC name is bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID161190179
Molecular FormulaC22H34Cl2Zr
Molecular Weight460.64 g/mol
Exact Mass458.11
IUPAC Namebis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCC(C)c1ccc[c-]1C(C)C.CC(C)c1ccc[c-]1C(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H17.2ClH.Zr/c2*1-8(2)10-6-5-7-11(10)9(3)4;;;/h2*5-9H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUXLFYZYENBMGPT-UHFFFAOYSA-L
XLogP1.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 51.31
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(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (CID 161190179) is bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is CC(C)c1ccc[c-]1C(C)C.CC(C)c1ccc[c-]1C(C)C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is UXLFYZYENBMGPT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H17.2ClH.Zr/c2*1-8(2)10-6-5-7-11(10)9(3)4;;;/h2*5-9H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 460.64 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-di(propan-2-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 161190179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).