3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine

C54H45BN4O2 — CID 156623054

About 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine

3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine (PubChem CID 156623054) has the molecular formula C54H45BN4O2 and a molecular weight of 792.79 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine
• PubChem CID: 156623054
• Molecular Formula: C54H45BN4O2
• Molecular Weight: 792.79 g/mol
• Exact Mass: 792.36
• IUPAC Name: 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine
• SMILES: Cc1cccc(C)c1B1Oc2cccnc2N1c1cc(Oc2cccc(-n3[c-][n+](-c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C54H45BN4O2/c1-37-18-14-19-38(2)51(37)55-59(53-50(61-55)30-17-31-56-53)43-32-41(54(3,4)5)33-45(35-43)60-44-25-15-24-42(34-44)57-36-58(49-29-13-12-28-48(49)57)52-46(39-20-8-6-9-21-39)26-16-27-47(52)40-22-10-7-11-23-40/h6-35H,1-5H3
• InChIKey: AIHCNJPACNAHLN-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 43.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.79
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine?

The IUPAC name of 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine (CID 156623054) is 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine.

What is the SMILES notation for 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine?

The canonical SMILES for 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine is Cc1cccc(C)c1B1Oc2cccnc2N1c1cc(Oc2cccc(-n3[c-][n+](-c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine?

The InChIKey is AIHCNJPACNAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45BN4O2/c1-37-18-14-19-38(2)51(37)55-59(53-50(61-55)30-17-31-56-53)43-32-41(54(3,4)5)33-45(35-43)60-44-25-15-24-42(34-44)57-36-58(49-29-13-12-28-48(49)57)52-46(39-20-8-6-9-21-39)26-16-27-47(52)40-22-10-7-11-23-40/h6-35H,1-5H3.

What are the key properties of 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine?

3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine has a molecular weight of 792.79 g/mol, XLogP of 12.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine is sourced from PubChem (CID 156623054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).