2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride

C20H27Cl3SiZr — CID 19962459

IUPAC2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride
SMILESC1=CC2[CH-]CCC2C=C1.C[Si](C)(Cl)C1[CH-]CC2C=CC=CC21.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H16ClSi.C9H11.2ClH.Zr/c1-13(2,12)11-8-7-9-5-3-4-6-10(9)11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-6,8-11H,7H2,1-2H3;1-2,4-6,8-9H,3,7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyGBIJGPIAMFDQCA-UHFFFAOYSA-L
MW493.11 g/mol
LogP0.12
Rot. Bonds1

About 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride

2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride (PubChem CID 19962459) has the molecular formula C20H27Cl3SiZr and a molecular weight of 493.11 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride
PubChem CID19962459
Molecular FormulaC20H27Cl3SiZr
Molecular Weight493.11 g/mol
Exact Mass490.00
IUPAC Name2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride
SMILESC1=CC2[CH-]CCC2C=C1.C[Si](C)(Cl)C1[CH-]CC2C=CC=CC21.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H16ClSi.C9H11.2ClH.Zr/c1-13(2,12)11-8-7-9-5-3-4-6-10(9)11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-6,8-11H,7H2,1-2H3;1-2,4-6,8-9H,3,7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyGBIJGPIAMFDQCA-UHFFFAOYSA-L
XLogP0.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.11
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;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 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride?
The IUPAC name of 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride (CID 19962459) is 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride is C1=CC2[CH-]CCC2C=C1.C[Si](C)(Cl)C1[CH-]CC2C=CC=CC21.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride?
The InChIKey is GBIJGPIAMFDQCA-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16ClSi.C9H11.2ClH.Zr/c1-13(2,12)11-8-7-9-5-3-4-6-10(9)11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-6,8-11H,7H2,1-2H3;1-2,4-6,8-9H,3,7H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride?
2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride has a molecular weight of 493.11 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-inden-3-ide;2,3,3a,7a-tetrahydro-1H-inden-2-id-1-yl-chloro-dimethylsilane;zirconium(4+);dichloride is sourced from PubChem (CID 19962459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).