2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride

C9H14ClZr- — CID 175020191

IUPAC2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
SMILESCC(C)(C)C1=[C-]CC=C1.Cl.[Zr]
InChIInChI=1S/C9H13.ClH.Zr/c1-9(2,3)8-6-4-5-7-8;;/h4,6H,5H2,1-3H3;1H;/q-1;;
InChIKeyXEEYGSBFOMGFQD-UHFFFAOYSA-N
MW248.89 g/mol
LogP3.14
Rot. Bonds

About 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride

2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride (PubChem CID 175020191) has the molecular formula C9H14ClZr- and a molecular weight of 248.89 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
PubChem CID175020191
Molecular FormulaC9H14ClZr-
Molecular Weight248.89 g/mol
Exact Mass246.98
IUPAC Name2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
SMILESCC(C)(C)C1=[C-]CC=C1.Cl.[Zr]
InChIInChI=1S/C9H13.ClH.Zr/c1-9(2,3)8-6-4-5-7-8;;/h4,6H,5H2,1-3H3;1H;/q-1;;
InChIKeyXEEYGSBFOMGFQD-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.89
LogP ≤ 53.14
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

bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 23212513
bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
CID 173149571
CID 173337608
CID 173337608
2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 18764321
2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)
CID 22023532
bis(2-tert-butylcyclopenta-1,3-diene);carbanide;tetrakis(cyclopenta-1,3-diene);silylidenezirconium;bis(zirconium(2+));hexahydrochloride
CID 173060860
bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 87359454
bis(2-tert-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)
CID 22676064
bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride
CID 88592670
bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 174241252
bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
CID 22676119
(2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide
CID 173325284

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride (CID 175020191) is 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride is CC(C)(C)C1=[C-]CC=C1.Cl.[Zr].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride?
The InChIKey is XEEYGSBFOMGFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.ClH.Zr/c1-9(2,3)8-6-4-5-7-8;;/h4,6H,5H2,1-3H3;1H;/q-1;;.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride?
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride has a molecular weight of 248.89 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride is sourced from PubChem (CID 175020191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).