2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole

C37H31BN3+ — CID 156667397

About 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole

2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole (PubChem CID 156667397) has the molecular formula C37H31BN3+ and a molecular weight of 528.49 g/mol. Its IUPAC name is 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole.

Molecular Properties

• Compound Name: 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
• PubChem CID: 156667397
• Molecular Formula: C37H31BN3+
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.26
• IUPAC Name: 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
• SMILES: Cc1cccc2c1N(c1cccc[n+]1C)B(c1c(-c3ccccc3)cccc1-c1ccccc1)N2c1ccccc1
• InChI: InChI=1S/C37H31BN3/c1-28-16-14-25-34-37(28)41(35-26-12-13-27-39(35)2)38(40(34)31-21-10-5-11-22-31)36-32(29-17-6-3-7-18-29)23-15-24-33(36)30-19-8-4-9-20-30/h3-27H,1-2H3/q+1
• InChIKey: QNUSPIZLPGCDJR-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 10.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?

The IUPAC name of 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole (CID 156667397) is 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole.

What is the SMILES notation for 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?

The canonical SMILES for 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole is Cc1cccc2c1N(c1cccc[n+]1C)B(c1c(-c3ccccc3)cccc1-c1ccccc1)N2c1ccccc1.

What is the InChIKey of 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?

The InChIKey is QNUSPIZLPGCDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BN3/c1-28-16-14-25-34-37(28)41(35-26-12-13-27-39(35)2)38(40(34)31-21-10-5-11-22-31)36-32(29-17-6-3-7-18-29)23-15-24-33(36)30-19-8-4-9-20-30/h3-27H,1-2H3/q+1.

What are the key properties of 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?

2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole has a molecular weight of 528.49 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 156667397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).