bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride

C20H32Cl2Zr — CID 87865078

IUPACbis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCC1=[C-]CC(C(C)(C)C)=C1.CC1=[C-]CC(C(C)(C)C)=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-8-5-6-9(7-8)10(2,3)4;;;/h2*7H,6H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyJOZLTVNVWDMPIV-UHFFFAOYSA-N
MW434.61 g/mol
LogP7.07
Rot. Bonds

About bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride

bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride (PubChem CID 87865078) has the molecular formula C20H32Cl2Zr and a molecular weight of 434.61 g/mol. Its IUPAC name is bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
PubChem CID87865078
Molecular FormulaC20H32Cl2Zr
Molecular Weight434.61 g/mol
Exact Mass432.09
IUPAC Namebis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCC1=[C-]CC(C(C)(C)C)=C1.CC1=[C-]CC(C(C)(C)C)=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-8-5-6-9(7-8)10(2,3)4;;;/h2*7H,6H2,1-4H3;2*1H;/q2*-1;;;+2
InChIKeyJOZLTVNVWDMPIV-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
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(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The IUPAC name of bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride (CID 87865078) is bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride is CC1=[C-]CC(C(C)(C)C)=C1.CC1=[C-]CC(C(C)(C)C)=C1.Cl.Cl.[Zr+2].
What is the InChIKey of bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The InChIKey is JOZLTVNVWDMPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.2ClH.Zr/c2*1-8-5-6-9(7-8)10(2,3)4;;;/h2*7H,6H2,1-4H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride has a molecular weight of 434.61 g/mol, XLogP of 7.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+);dihydrochloride is sourced from PubChem (CID 87865078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).