3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine

C37H28BN5O — CID 156623276

About 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine

3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine (PubChem CID 156623276) has the molecular formula C37H28BN5O and a molecular weight of 569.48 g/mol. Its IUPAC name is 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine
• PubChem CID: 156623276
• Molecular Formula: C37H28BN5O
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.24
• IUPAC Name: 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine
• SMILES: C[n+]1[c-]n(-c2cccc(Oc3cccc(N4B(c5ccccc5)N(c5ccccc5)c5cccnc54)c3)c2)c2ccccc21
• InChI: InChI=1S/C37H28BN5O/c1-40-27-41(35-22-9-8-21-34(35)40)30-17-10-19-32(25-30)44-33-20-11-18-31(26-33)43-37-36(23-12-24-39-37)42(29-15-6-3-7-16-29)38(43)28-13-4-2-5-14-28/h2-26H,1H3
• InChIKey: UXQSVGZWAVPBCP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 37.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	7.13
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-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine?

The IUPAC name of 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine (CID 156623276) is 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine.

What is the SMILES notation for 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine?

The canonical SMILES for 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine is C[n+]1[c-]n(-c2cccc(Oc3cccc(N4B(c5ccccc5)N(c5ccccc5)c5cccnc54)c3)c2)c2ccccc21.

What is the InChIKey of 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine?

The InChIKey is UXQSVGZWAVPBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28BN5O/c1-40-27-41(35-22-9-8-21-34(35)40)30-17-10-19-32(25-30)44-33-20-11-18-31(26-33)43-37-36(23-12-24-39-37)42(29-15-6-3-7-16-29)38(43)28-13-4-2-5-14-28/h2-26H,1H3.

What are the key properties of 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine?

3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine has a molecular weight of 569.48 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine is sourced from PubChem (CID 156623276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).