[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane

C49H47N3OSi4 — CID 168793011

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane (PubChem CID 168793011) has the molecular formula C49H47N3OSi4 and a molecular weight of 824.39 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane
• PubChem CID: 168793011
• Molecular Formula: C49H47N3OSi4
• Molecular Weight: 824.39 g/mol
• Exact Mass: 823.39
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane
• SMILES: [2H]C([2H])([2H])[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])[Si]1([Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2Oc2c([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ccccc5n5c6ccccc6nc45)c3)cccc21
• InChI: InChI=1S/C49H47N3OSi4/c1-54(2,3)57(55(4,5)6)45-32-18-17-31-44(45)53-48-46(33-20-34-47(48)57)56(37-22-9-7-10-23-37,38-24-11-8-12-25-38)39-26-19-21-36(35-39)51-42-29-15-16-30-43(42)52-41-28-14-13-27-40(41)50-49(51)52/h7-35H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
• InChIKey: NDBBSOUOQHCRAZ-NBDUPMGQSA-N
• XLogP: 8.31
• TPSA: 31.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.39
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane (CID 168793011) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane.

What is the SMILES notation for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane?

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane is [2H]C([2H])([2H])[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])[Si]1([Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2Oc2c([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ccccc5n5c6ccccc6nc45)c3)cccc21.

What is the InChIKey of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane?

The InChIKey is NDBBSOUOQHCRAZ-NBDUPMGQSA-N. The full InChI is InChI=1S/C49H47N3OSi4/c1-54(2,3)57(55(4,5)6)45-32-18-17-31-44(45)53-48-46(33-20-34-47(48)57)56(37-22-9-7-10-23-37,38-24-11-8-12-25-38)39-26-19-21-36(35-39)51-42-29-15-16-30-43(42)52-41-28-14-13-27-40(41)50-49(51)52/h7-35H,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3.

What are the key properties of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane?

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane has a molecular weight of 824.39 g/mol, XLogP of 8.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane is sourced from PubChem (CID 168793011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).