3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole

C53H44B3N5O — CID 140961097

About 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole

3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 140961097) has the molecular formula C53H44B3N5O and a molecular weight of 799.41 g/mol. Its IUPAC name is 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

• Compound Name: 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
• PubChem CID: 140961097
• Molecular Formula: C53H44B3N5O
• Molecular Weight: 799.41 g/mol
• Exact Mass: 799.38
• IUPAC Name: 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
• SMILES: CC(C)(C)c1ccc2c(oc3nc4ccccc4n32)c1-c1cccc(N2B(c3ccccc3)N(c3ccccc3)B(c3ccccc3)N(c3ccccc3)B2c2ccccc2)c1
• InChI: InChI=1S/C53H44B3N5O/c1-53(2,3)46-36-37-49-51(62-52-57-47-34-19-20-35-48(47)58(49)52)50(46)39-22-21-33-45(38-39)61-55(41-25-11-5-12-26-41)59(43-29-15-7-16-30-43)54(40-23-9-4-10-24-40)60(44-31-17-8-18-32-44)56(61)42-27-13-6-14-28-42/h4-38H,1-3H3
• InChIKey: UVTWVXIZTWZFJU-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 40.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.41
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?

The IUPAC name of 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 140961097) is 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole.

What is the SMILES notation for 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?

The canonical SMILES for 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole is CC(C)(C)c1ccc2c(oc3nc4ccccc4n32)c1-c1cccc(N2B(c3ccccc3)N(c3ccccc3)B(c3ccccc3)N(c3ccccc3)B2c2ccccc2)c1.

What is the InChIKey of 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?

The InChIKey is UVTWVXIZTWZFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44B3N5O/c1-53(2,3)46-36-37-49-51(62-52-57-47-34-19-20-35-48(47)58(49)52)50(46)39-22-21-33-45(38-39)61-55(41-25-11-5-12-26-41)59(43-29-15-7-16-30-43)54(40-23-9-4-10-24-40)60(44-31-17-8-18-32-44)56(61)42-27-13-6-14-28-42/h4-38H,1-3H3.

What are the key properties of 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole?

3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 799.41 g/mol, XLogP of 10.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 140961097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).