9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile

C53H34N8Si — CID 168826513

About 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile

9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile (PubChem CID 168826513) has the molecular formula C53H34N8Si and a molecular weight of 811.00 g/mol. Its IUPAC name is 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
• PubChem CID: 168826513
• Molecular Formula: C53H34N8Si
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.27
• IUPAC Name: 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc(-n2c3ccccc3n3c4ccccc4nc23)n1
• InChI: InChI=1S/C53H34N8Si/c54-35-36-31-32-46-43(33-36)42-25-10-12-27-45(42)59(46)51-56-50(57-52(58-51)61-49-30-15-14-29-48(49)60-47-28-13-11-26-44(47)55-53(60)61)37-17-16-24-41(34-37)62(38-18-4-1-5-19-38,39-20-6-2-7-21-39)40-22-8-3-9-23-40/h1-34H
• InChIKey: IRXOLRPNXSJCDW-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 89.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.00
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile (CID 168826513) is 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc(-n2c3ccccc3n3c4ccccc4nc23)n1.

What is the InChIKey of 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?

The InChIKey is IRXOLRPNXSJCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N8Si/c54-35-36-31-32-46-43(33-36)42-25-10-12-27-45(42)59(46)51-56-50(57-52(58-51)61-49-30-15-14-29-48(49)60-47-28-13-11-26-44(47)55-53(60)61)37-17-16-24-41(34-37)62(38-18-4-1-5-19-38,39-20-6-2-7-21-39)40-22-8-3-9-23-40/h1-34H.

What are the key properties of 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile?

9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile has a molecular weight of 811.00 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 168826513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).