2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C29H30NSi+ — CID 166503326

About 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 166503326) has the molecular formula C29H30NSi+ and a molecular weight of 426.69 g/mol. Its IUPAC name is 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 166503326
• Molecular Formula: C29H30NSi+
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.25
• IUPAC Name: 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1ccc(-c2cc(-c3ccc4c(c3)[Si](C)(C)c3ccccc3-4)c(C([2H])([2H])[2H])cc2C)[n+](C)c1
• InChI: InChI=1S/C29H30NSi/c1-19-11-14-27(30(4)18-19)26-17-25(20(2)15-21(26)3)22-12-13-24-23-9-7-8-10-28(23)31(5,6)29(24)16-22/h7-18H,1-6H3/q+1/i1D3,2D3
• InChIKey: DOQOKZGODDKZLG-WFGJKAKNSA-N
• XLogP: 5.57
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 166503326) is 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2cc(-c3ccc4c(c3)[Si](C)(C)c3ccccc3-4)c(C([2H])([2H])[2H])cc2C)[n+](C)c1.

What is the InChIKey of 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is DOQOKZGODDKZLG-WFGJKAKNSA-N. The full InChI is InChI=1S/C29H30NSi/c1-19-11-14-27(30(4)18-19)26-17-25(20(2)15-21(26)3)22-12-13-24-23-9-7-8-10-28(23)31(5,6)29(24)16-22/h7-18H,1-6H3/q+1/i1D3,2D3.

What are the key properties of 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 426.69 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 166503326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).