2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole

C116H124B4N12+4 — CID 158976067

About 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole

2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole (PubChem CID 158976067) has the molecular formula C116H124B4N12+4 and a molecular weight of 1729.60 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
• PubChem CID: 158976067
• Molecular Formula: C116H124B4N12+4
• Molecular Weight: 1729.60 g/mol
• Exact Mass: 1729.04
• IUPAC Name: 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
• SMILES: Cc1cccc(C)c1B1N(C)c2cccc(C)c2N1c1cccc[n+]1C.Cc1cccc2c1N(c1cccc[n+]1C)B(c1c(-c3ccccc3)cccc1-c1ccccc1)N2c1ccccc1.Cc1cccc2c1N(c1cccc[n+]1C)B(c1c(C(C)C)cccc1C(C)C)N2C.Cc1cccc2c1N(c1cccc[n+]1C)B(c1c(C(C)C)cccc1C(C)C)N2c1ccccc1
• InChI: InChI=1S/C37H31BN3.C31H35BN3.C26H33BN3.C22H25BN3/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;1-22(2)26-17-13-18-27(23(3)4)30(26)32-34(25-15-8-7-9-16-25)28-19-12-14-24(5)31(28)35(32)29-20-10-11-21-33(29)6;1-18(2)21-13-11-14-22(19(3)4)25(21)27-29(7)23-15-10-12-20(5)26(23)30(27)24-16-8-9-17-28(24)6;1-16-10-8-11-17(2)21(16)23-25(5)19-13-9-12-18(3)22(19)26(23)20-14-6-7-15-24(20)4/h3-27H,1-2H3;7-23H,1-6H3;8-19H,1-7H3;6-15H,1-5H3/q4*+1
• InChIKey: DALJWYNBAVWWIG-UHFFFAOYSA-N
• XLogP: 23.06
• TPSA: 41.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1729.60
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?

The IUPAC name of 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole (CID 158976067) is 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole.

What is the SMILES notation for 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?

The canonical SMILES for 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole is Cc1cccc(C)c1B1N(C)c2cccc(C)c2N1c1cccc[n+]1C.Cc1cccc2c1N(c1cccc[n+]1C)B(c1c(-c3ccccc3)cccc1-c1ccccc1)N2c1ccccc1.Cc1cccc2c1N(c1cccc[n+]1C)B(c1c(C(C)C)cccc1C(C)C)N2C.Cc1cccc2c1N(c1cccc[n+]1C)B(c1c(C(C)C)cccc1C(C)C)N2c1ccccc1.

What is the InChIKey of 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?

The InChIKey is DALJWYNBAVWWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BN3.C31H35BN3.C26H33BN3.C22H25BN3/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;1-22(2)26-17-13-18-27(23(3)4)30(26)32-34(25-15-8-7-9-16-25)28-19-12-14-24(5)31(28)35(32)29-20-10-11-21-33(29)6;1-18(2)21-13-11-14-22(19(3)4)25(21)27-29(7)23-15-10-12-20(5)26(23)30(27)24-16-8-9-17-28(24)6;1-16-10-8-11-17(2)21(16)23-25(5)19-13-9-12-18(3)22(19)26(23)20-14-6-7-15-24(20)4/h3-27H,1-2H3;7-23H,1-6H3;8-19H,1-7H3;6-15H,1-5H3/q4*+1.

What are the key properties of 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?

2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole has a molecular weight of 1729.60 g/mol, XLogP of 23.06, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1,3,2-benzodiazaborole;2-[2,6-di(propan-2-yl)phenyl]-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 158976067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).