bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride

C16H22Cl2Zr — CID 174990964

IUPACbis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C8H11.2ClH.Zr/c2*1-7(2)8-5-3-4-6-8;;;/h2*5-7H,3H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySVBIOSDNAJIELC-UHFFFAOYSA-L
MW376.48 g/mol
LogP-1.33
Rot. Bonds2

About bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride

bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 174990964) has the molecular formula C16H22Cl2Zr and a molecular weight of 376.48 g/mol. Its IUPAC name is bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID174990964
Molecular FormulaC16H22Cl2Zr
Molecular Weight376.48 g/mol
Exact Mass374.01
IUPAC Namebis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C8H11.2ClH.Zr/c2*1-7(2)8-5-3-4-6-8;;;/h2*5-7H,3H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySVBIOSDNAJIELC-UHFFFAOYSA-L
XLogP-1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 5-1.33
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

Zirconium(4+) chloride 2-ethylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 21226306
Zirconium(4+) chloride 2-tert-butylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 22323813
CID 170842649
CID 170842649
Bis(tetramethylcyclopentadienyl)gallium chloride
CID 129687985
5-(3,4-Dimethylcyclopenta-2,4-dien-1-yl)-2,3-dimethylcyclopenta-1,3-diene
CID 134970981
Dichlorozirconium(2+);1-methylcyclopenta-1,3-diene;5-methylcyclopenta-1,3-diene
CID 3084107
2-Propan-2-ylcyclopenta-1,3-diene;tungsten dihydride
CID 92007571
Titanium(4+);1,3,5-trimethylcyclopenta-1,3-diene;2,3,5-trimethylcyclopenta-1,3-diene;dichloride
CID 17796093
1,2-Dimethylcyclopenta-1,3-diene;2,5-dimethylcyclopenta-1,3-diene;hafnium(4+);dichloride
CID 17796095
1,3-Dimethylcyclopenta-1,3-diene;2,5-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dichloride
CID 17819695
Bis(1,2-dimethylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 17832413
2-Methyl-5-propan-2-ylcyclopenta-1,3-diene;zirconium(3+);dichloride
CID 17832422

Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 174990964) is bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride is CC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is SVBIOSDNAJIELC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H11.2ClH.Zr/c2*1-7(2)8-5-3-4-6-8;;;/h2*5-7H,3H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 376.48 g/mol, XLogP of -1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propan-2-ylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 174990964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).