Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride

C₄₀H₃₂Cl₂S₂SiZr-2 — CID 172832484

About Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride

Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride (PubChem CID 172832484) has the molecular formula C₄₀H₃₂Cl₂S₂SiZr-2 and a molecular weight of 767.05 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride.

Molecular Properties

• Compound Name: Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride
• PubChem CID: 172832484
• Molecular Formula: C₄₀H₃₂Cl₂S₂SiZr-2
• Molecular Weight: 767.05 g/mol
• Exact Mass: 764.01
• IUPAC Name: dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride
• SMILES: C[Si](C)=[Zr+2].[Cl-].[Cl-].c1ccc(-c2cccc3[cH-]c(-c4cccs4)cc23)cc1.c1ccc(-c2cccc3[cH-]c(-c4cccs4)cc23)cc1
• InChI: InChI=1S/2C19H13S.C2H6Si.2ClH.Zr/c2*1-2-6-14(7-3-1)17-9-4-8-15-12-16(13-18(15)17)19-10-5-11-20-19;1-3-2;;;/h2*1-13H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: PTPFVDQBBGERQD-UHFFFAOYSA-L
• XLogP: 6.70
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.05
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride?

The IUPAC name of Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride (CID 172832484) is dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride.

What is the SMILES notation for Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride?

The canonical SMILES for Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride is C[Si](C)=[Zr+2].[Cl-].[Cl-].c1ccc(-c2cccc3[cH-]c(-c4cccs4)cc23)cc1.c1ccc(-c2cccc3[cH-]c(-c4cccs4)cc23)cc1.

What is the InChIKey of Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride?

The InChIKey is PTPFVDQBBGERQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H13S.C2H6Si.2ClH.Zr/c2*1-2-6-14(7-3-1)17-9-4-8-15-12-16(13-18(15)17)19-10-5-11-20-19;1-3-2;;;/h2*1-13H;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride?

Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride has a molecular weight of 767.05 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethylsilylidenezirconium(2+);bis(2-(4-phenyl-1H-inden-1-id-2-yl)thiophene);dichloride is sourced from PubChem (CID 172832484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172832484 — identifiers, structure, computed properties (public domain)

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