6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole

C79H48N12Si — CID 171449978

About 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole

6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole (PubChem CID 171449978) has the molecular formula C79H48N12Si and a molecular weight of 1193.42 g/mol. Its IUPAC name is 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole.

Molecular Properties

• Compound Name: 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole
• PubChem CID: 171449978
• Molecular Formula: C79H48N12Si
• Molecular Weight: 1193.42 g/mol
• Exact Mass: 1192.39
• IUPAC Name: 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole
• SMILES: c1cc(-c2nc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4ccccc43)n2)cc([Si]2(c3cccc(-c4nc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)c3)c3ccccc3-n3c2nc2ccccc23)c1
• InChI: InChI=1S/C79H48N12Si/c1-10-36-62-53(27-1)54-28-2-11-37-63(54)87(62)75-81-73(82-76(85-75)88-64-38-12-3-29-55(64)56-30-4-13-39-65(56)88)49-23-21-25-51(47-49)92(72-46-20-19-45-71(72)91-70-44-18-9-35-61(70)80-79(91)92)52-26-22-24-50(48-52)74-83-77(89-66-40-14-5-31-57(66)58-32-6-15-41-67(58)89)86-78(84-74)90-68-42-16-7-33-59(68)60-34-8-17-43-69(60)90/h1-48H
• InChIKey: QBTNULMALZPPBJ-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 114.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.42
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole?

The IUPAC name of 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole (CID 171449978) is 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole.

What is the SMILES notation for 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole?

The canonical SMILES for 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole is c1cc(-c2nc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4ccccc43)n2)cc([Si]2(c3cccc(-c4nc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)c3)c3ccccc3-n3c2nc2ccccc23)c1.

What is the InChIKey of 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole?

The InChIKey is QBTNULMALZPPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H48N12Si/c1-10-36-62-53(27-1)54-28-2-11-37-63(54)87(62)75-81-73(82-76(85-75)88-64-38-12-3-29-55(64)56-30-4-13-39-65(56)88)49-23-21-25-51(47-49)92(72-46-20-19-45-71(72)91-70-44-18-9-35-61(70)80-79(91)92)52-26-22-24-50(48-52)74-83-77(89-66-40-14-5-31-57(66)58-32-6-15-41-67(58)89)86-78(84-74)90-68-42-16-7-33-59(68)60-34-8-17-43-69(60)90/h1-48H.

What are the key properties of 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole?

6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole has a molecular weight of 1193.42 g/mol, XLogP of 14.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole is sourced from PubChem (CID 171449978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).