dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride

C44H46Cl2N2Si3Zr-2 — CID 157116329

About dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride

dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride (PubChem CID 157116329) has the molecular formula C44H46Cl2N2Si3Zr-2 and a molecular weight of 849.25 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride.

Molecular Properties

• Compound Name: dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride
• PubChem CID: 157116329
• Molecular Formula: C44H46Cl2N2Si3Zr-2
• Molecular Weight: 849.25 g/mol
• Exact Mass: 846.14
• IUPAC Name: dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride
• SMILES: C[Si](C)(C)c1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.C[Si](C)(C)c1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
• InChI: InChI=1S/2C21H20NSi.C2H6Si.2ClH.Zr/c2*1-23(2,3)18-12-15-8-6-9-19(20(15)13-18)17-11-16-7-4-5-10-21(16)22-14-17;1-3-2;;;/h2*4-14H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: MCFOKCJGTDBSAP-UHFFFAOYSA-L
• XLogP: 5.43
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.25
LogP ≤ 5	5.43
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(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride?

The IUPAC name of dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride (CID 157116329) is dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride.

What is the SMILES notation for dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride?

The canonical SMILES for dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride is C[Si](C)(C)c1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.C[Si](C)(C)c1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].

What is the InChIKey of dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride?

The InChIKey is MCFOKCJGTDBSAP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H20NSi.C2H6Si.2ClH.Zr/c2*1-23(2,3)18-12-15-8-6-9-19(20(15)13-18)17-11-16-7-4-5-10-21(16)22-14-17;1-3-2;;;/h2*4-14H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride?

dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride has a molecular weight of 849.25 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride is sourced from PubChem (CID 157116329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).