2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole

C17H21BN2 — CID 166020451

IUPAC2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole
SMILESCc1ccc2c(c1)N(C)B(c1c(C)cccc1C)N2C
InChIInChI=1S/C17H21BN2/c1-12-9-10-15-16(11-12)20(5)18(19(15)4)17-13(2)7-6-8-14(17)3/h6-11H,1-5H3
InChIKeyPGYKARHESJCDOY-UHFFFAOYSA-N
MW264.18 g/mol
LogP2.89
Rot. Bonds1

About 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole

2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole (PubChem CID 166020451) has the molecular formula C17H21BN2 and a molecular weight of 264.18 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole
PubChem CID166020451
Molecular FormulaC17H21BN2
Molecular Weight264.18 g/mol
Exact Mass264.18
IUPAC Name2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole
SMILESCc1ccc2c(c1)N(C)B(c1c(C)cccc1C)N2C
InChIInChI=1S/C17H21BN2/c1-12-9-10-15-16(11-12)20(5)18(19(15)4)17-13(2)7-6-8-14(17)3/h6-11H,1-5H3
InChIKeyPGYKARHESJCDOY-UHFFFAOYSA-N
XLogP2.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole?
The IUPAC name of 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole (CID 166020451) is 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole is Cc1ccc2c(c1)N(C)B(c1c(C)cccc1C)N2C.
What is the InChIKey of 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole?
The InChIKey is PGYKARHESJCDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2/c1-12-9-10-15-16(11-12)20(5)18(19(15)4)17-13(2)7-6-8-14(17)3/h6-11H,1-5H3.
What are the key properties of 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole?
2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole has a molecular weight of 264.18 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 166020451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).