[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane

C43H33N5SSi2 — CID 162045973

About [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane

[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane (PubChem CID 162045973) has the molecular formula C43H33N5SSi2 and a molecular weight of 711.03 g/mol. Its IUPAC name is [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane
• PubChem CID: 162045973
• Molecular Formula: C43H33N5SSi2
• Molecular Weight: 711.03 g/mol
• Exact Mass: 710.22
• IUPAC Name: [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane
• SMILES: [2H]C([2H])([2H])[Si]1(C)c2ccccc2Sc2c([Si](c3ccccc3)(c3ccccc3)c3ccnc(-n4c5ccccc5n5c6ccccc6nc45)n3)cccc21
• InChI: InChI=1S/C43H33N5SSi2/c1-50(2)37-25-14-13-24-36(37)49-41-38(50)26-15-27-39(41)51(30-16-5-3-6-17-30,31-18-7-4-8-19-31)40-28-29-44-42(46-40)48-35-23-12-11-22-34(35)47-33-21-10-9-20-32(33)45-43(47)48/h3-29H,1-2H3/i1D3
• InChIKey: SZUDHDPJPLIOLD-FIBGUPNXSA-N
• XLogP: 5.89
• TPSA: 48.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.03
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane?

The IUPAC name of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane (CID 162045973) is [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane.

What is the SMILES notation for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane?

The canonical SMILES for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane is [2H]C([2H])([2H])[Si]1(C)c2ccccc2Sc2c([Si](c3ccccc3)(c3ccccc3)c3ccnc(-n4c5ccccc5n5c6ccccc6nc45)n3)cccc21.

What is the InChIKey of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane?

The InChIKey is SZUDHDPJPLIOLD-FIBGUPNXSA-N. The full InChI is InChI=1S/C43H33N5SSi2/c1-50(2)37-25-14-13-24-36(37)49-41-38(50)26-15-27-39(41)51(30-16-5-3-6-17-30,31-18-7-4-8-19-31)40-28-29-44-42(46-40)48-35-23-12-11-22-34(35)47-33-21-10-9-20-32(33)45-43(47)48/h3-29H,1-2H3/i1D3.

What are the key properties of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane?

[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane has a molecular weight of 711.03 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzothiasilin-4-yl]-diphenylsilane is sourced from PubChem (CID 162045973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).