2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole

C28H29BN3+ — CID 167400618

IUPAC2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2c(C)ccc(C)c2N1c1cccc[n+]1C
InChIInChI=1S/C28H29BN3/c1-20-12-11-13-21(2)26(20)29-31(24-14-7-6-8-15-24)27-22(3)17-18-23(4)28(27)32(29)25-16-9-10-19-30(25)5/h6-19H,1-5H3/q+1
InChIKeyGDXVSZCIJFSQGR-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.43
Rot. Bonds3

About 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole

2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole (PubChem CID 167400618) has the molecular formula C28H29BN3+ and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
PubChem CID167400618
Molecular FormulaC28H29BN3+
Molecular Weight418.37 g/mol
Exact Mass418.24
IUPAC Name2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2c(C)ccc(C)c2N1c1cccc[n+]1C
InChIInChI=1S/C28H29BN3/c1-20-12-11-13-21(2)26(20)29-31(24-14-7-6-8-15-24)27-22(3)17-18-23(4)28(27)32(29)25-16-9-10-19-30(25)5/h6-19H,1-5H3/q+1
InChIKeyGDXVSZCIJFSQGR-UHFFFAOYSA-N
XLogP5.43
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
CID 156667397
18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene
CID 166589311
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
2-[(2R)-3-(2,6-dimethylphenyl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240330
2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 166043800
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-1,2-dihydro-1,5-benzodiazepine
CID 171436334
9-methyl-1-(1-methylpyridin-1-ium-2-yl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 171436244
1-methyl-2-(2-methyl-3-phenyl-2H-imidazol-1-yl)pyridin-1-ium
CID 76712040
4-methyl-3-phenyl-2-(2,4,6-trimethylphenyl)-1,3,2-benzoxazaborole
CID 166020272
12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156623220
2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane
CID 140908098
7-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)benzimidazole
CID 176737875

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?
The IUPAC name of 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole (CID 167400618) is 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole is Cc1cccc(C)c1B1N(c2ccccc2)c2c(C)ccc(C)c2N1c1cccc[n+]1C.
What is the InChIKey of 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?
The InChIKey is GDXVSZCIJFSQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BN3/c1-20-12-11-13-21(2)26(20)29-31(24-14-7-6-8-15-24)27-22(3)17-18-23(4)28(27)32(29)25-16-9-10-19-30(25)5/h6-19H,1-5H3/q+1.
What are the key properties of 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole?
2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole has a molecular weight of 418.37 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-4,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 167400618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).