bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride

C20H32Cl2Zr — CID 87359454

IUPACbis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCCC(C)(C)C1=[C-]CC=C1.CCC(C)(C)C1=[C-]CC=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-4-10(2,3)9-7-5-6-8-9;;;/h2*5,7H,4,6H2,1-3H3;2*1H;/q2*-1;;;+2
InChIKeyMXAZOODXBVWJBP-UHFFFAOYSA-N
MW434.61 g/mol
LogP7.07
Rot. Bonds4

About bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride

bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride (PubChem CID 87359454) has the molecular formula C20H32Cl2Zr and a molecular weight of 434.61 g/mol. Its IUPAC name is bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
PubChem CID87359454
Molecular FormulaC20H32Cl2Zr
Molecular Weight434.61 g/mol
Exact Mass432.09
IUPAC Namebis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCCC(C)(C)C1=[C-]CC=C1.CCC(C)(C)C1=[C-]CC=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-4-10(2,3)9-7-5-6-8-9;;;/h2*5,7H,4,6H2,1-3H3;2*1H;/q2*-1;;;+2
InChIKeyMXAZOODXBVWJBP-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 57.07
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-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The IUPAC name of bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride (CID 87359454) is bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride is CCC(C)(C)C1=[C-]CC=C1.CCC(C)(C)C1=[C-]CC=C1.Cl.Cl.[Zr+2].
What is the InChIKey of bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The InChIKey is MXAZOODXBVWJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.2ClH.Zr/c2*1-4-10(2,3)9-7-5-6-8-9;;;/h2*5,7H,4,6H2,1-3H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride has a molecular weight of 434.61 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride is sourced from PubChem (CID 87359454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).