bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride

C16H24Cl2OZr — CID 175144205

IUPACbis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride
SMILESCC1=[C-]CC=C1C.CC1=[C-]CC=C1C.CCO.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C7H9.C2H6O.2ClH.Zr/c2*1-6-4-3-5-7(6)2;1-2-3;;;/h2*4H,3H2,1-2H3;3H,2H2,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAWQIKQMDZLTCOC-UHFFFAOYSA-L
MW394.50 g/mol
LogP-1.82
Rot. Bonds

About bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride

bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride (PubChem CID 175144205) has the molecular formula C16H24Cl2OZr and a molecular weight of 394.50 g/mol. Its IUPAC name is bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride
PubChem CID175144205
Molecular FormulaC16H24Cl2OZr
Molecular Weight394.50 g/mol
Exact Mass392.03
IUPAC Namebis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride
SMILESCC1=[C-]CC=C1C.CC1=[C-]CC=C1C.CCO.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C7H9.C2H6O.2ClH.Zr/c2*1-6-4-3-5-7(6)2;1-2-3;;;/h2*4H,3H2,1-2H3;3H,2H2,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAWQIKQMDZLTCOC-UHFFFAOYSA-L
XLogP-1.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride?
The IUPAC name of bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride (CID 175144205) is bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride.
What is the SMILES notation for bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride?
The canonical SMILES for bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride is CC1=[C-]CC=C1C.CC1=[C-]CC=C1C.CCO.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride?
The InChIKey is AWQIKQMDZLTCOC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H9.C2H6O.2ClH.Zr/c2*1-6-4-3-5-7(6)2;1-2-3;;;/h2*4H,3H2,1-2H3;3H,2H2,1H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride?
bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride has a molecular weight of 394.50 g/mol, XLogP of -1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylcyclopenta-1,3-diene);ethanol;zirconium(4+);dichloride is sourced from PubChem (CID 175144205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).