bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride

C17H26Cl2Zr — CID 87107609

IUPACbis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.Cl.Cl
InChIInChI=1S/2C7H9.C3H6.2ClH.Zr/c2*1-6-3-4-7(2)5-6;1-3-2;;;/h2*5H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyAHOOQZPIQHXWID-UHFFFAOYSA-N
MW392.53 g/mol
LogP5.76
Rot. Bonds

About bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride

bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 87107609) has the molecular formula C17H26Cl2Zr and a molecular weight of 392.53 g/mol. Its IUPAC name is bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID87107609
Molecular FormulaC17H26Cl2Zr
Molecular Weight392.53 g/mol
Exact Mass390.05
IUPAC Namebis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.Cl.Cl
InChIInChI=1S/2C7H9.C3H6.2ClH.Zr/c2*1-6-3-4-7(2)5-6;1-3-2;;;/h2*5H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyAHOOQZPIQHXWID-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.76
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(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride (CID 87107609) is bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride is CC(C)=[Zr+2].CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.Cl.Cl.
What is the InChIKey of bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is AHOOQZPIQHXWID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9.C3H6.2ClH.Zr/c2*1-6-3-4-7(2)5-6;1-3-2;;;/h2*5H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride?
bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 392.53 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylcyclopenta-1,3-diene);propan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87107609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).