2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride

C12H13Cl2Zr — CID 87958358

IUPAC2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCC(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C12H13.2ClH.Zr/c1-9(2)12-7-10-5-3-4-6-11(10)8-12;;;/h3-9H,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyVFAJJBDITBZGCQ-UHFFFAOYSA-L
MW319.37 g/mol
LogP-2.31
Rot. Bonds1

About 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride

2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 87958358) has the molecular formula C12H13Cl2Zr and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID87958358
Molecular FormulaC12H13Cl2Zr
Molecular Weight319.37 g/mol
Exact Mass316.94
IUPAC Name2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCC(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C12H13.2ClH.Zr/c1-9(2)12-7-10-5-3-4-6-11(10)8-12;;;/h3-9H,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyVFAJJBDITBZGCQ-UHFFFAOYSA-L
XLogP-2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-2.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);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 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride (CID 87958358) is 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride is CC(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is VFAJJBDITBZGCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H13.2ClH.Zr/c1-9(2)12-7-10-5-3-4-6-11(10)8-12;;;/h3-9H,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride?
2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 319.37 g/mol, XLogP of -2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87958358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).