9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole

C64H48N4OSi — CID 169065936

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 169065936) has the molecular formula C64H48N4OSi and a molecular weight of 917.20 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 169065936
• Molecular Formula: C64H48N4OSi
• Molecular Weight: 917.20 g/mol
• Exact Mass: 916.36
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7ccccc7)ccc7c6-c6ccccc6[Si]76c7ccccc7-c7ccccc76)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C64H48N4OSi/c1-64(2,3)43-36-37-65-61(38-43)68-53-26-11-7-22-48(53)49-33-32-46(40-56(49)68)69-45-21-17-20-44(39-45)66-41-67(55-28-13-12-27-54(55)66)63-47(42-18-5-4-6-19-42)34-35-60-62(63)52-25-10-16-31-59(52)70(60)57-29-14-8-23-50(57)51-24-9-15-30-58(51)70/h4-40H,41H2,1-3H3
• InChIKey: YZJFDEWQXIKDPO-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.20
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 169065936) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7ccccc7)ccc7c6-c6ccccc6[Si]76c7ccccc7-c7ccccc76)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The InChIKey is YZJFDEWQXIKDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N4OSi/c1-64(2,3)43-36-37-65-61(38-43)68-53-26-11-7-22-48(53)49-33-32-46(40-56(49)68)69-45-21-17-20-44(39-45)66-41-67(55-28-13-12-27-54(55)66)63-47(42-18-5-4-6-19-42)34-35-60-62(63)52-25-10-16-31-59(52)70(60)57-29-14-8-23-50(57)51-24-9-15-30-58(51)70/h4-40H,41H2,1-3H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 917.20 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-1-yl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 169065936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).