bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)

C48H48N4SiZr — CID 150241723

About bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)

bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+) (PubChem CID 150241723) has the molecular formula C48H48N4SiZr and a molecular weight of 800.25 g/mol. Its IUPAC name is bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+).

Molecular Properties

• Compound Name: bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)
• PubChem CID: 150241723
• Molecular Formula: C48H48N4SiZr
• Molecular Weight: 800.25 g/mol
• Exact Mass: 798.27
• IUPAC Name: bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)
• SMILES: CCCCc1cc2c(-c3ccccn3)cc(-c3ccccn3)cc2[cH-]1.CCCCc1cc2c(-c3ccccn3)cc(-c3ccccn3)cc2[cH-]1.C[Si](C)=[Zr+2]
• InChI: InChI=1S/2C23H21N2.C2H6Si.Zr/c2*1-2-3-8-17-13-18-15-19(22-9-4-6-11-24-22)16-21(20(18)14-17)23-10-5-7-12-25-23;1-3-2;/h2*4-7,9-16H,2-3,8H2,1H3;1-2H3;/q2*-1;;+2
• InChIKey: ZDMYKGBJRPGIMT-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.25
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)?

The IUPAC name of bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+) (CID 150241723) is bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+).

What is the SMILES notation for bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)?

The canonical SMILES for bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+) is CCCCc1cc2c(-c3ccccn3)cc(-c3ccccn3)cc2[cH-]1.CCCCc1cc2c(-c3ccccn3)cc(-c3ccccn3)cc2[cH-]1.C[Si](C)=[Zr+2].

What is the InChIKey of bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)?

The InChIKey is ZDMYKGBJRPGIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N2.C2H6Si.Zr/c2*1-2-3-8-17-13-18-15-19(22-9-4-6-11-24-22)16-21(20(18)14-17)23-10-5-7-12-25-23;1-3-2;/h2*4-7,9-16H,2-3,8H2,1H3;1-2H3;/q2*-1;;+2.

What are the key properties of bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+)?

bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+) has a molecular weight of 800.25 g/mol, XLogP of 12.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2-butyl-6-pyridin-2-yl-1H-inden-1-id-4-yl)pyridine);dimethylsilylidenezirconium(2+) is sourced from PubChem (CID 150241723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).