2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole

C21H29BN2 — CID 166020394

IUPAC2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
SMILESCc1cccc2c1N(C)B(c1c(C(C)C)cccc1C(C)C)N2C
InChIInChI=1S/C21H29BN2/c1-14(2)17-11-9-12-18(15(3)4)20(17)22-23(6)19-13-8-10-16(5)21(19)24(22)7/h8-15H,1-7H3
InChIKeyLJCFGFKEIGUWOI-UHFFFAOYSA-N
MW320.29 g/mol
LogP4.52
Rot. Bonds3

About 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole

2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole (PubChem CID 166020394) has the molecular formula C21H29BN2 and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
PubChem CID166020394
Molecular FormulaC21H29BN2
Molecular Weight320.29 g/mol
Exact Mass320.24
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
SMILESCc1cccc2c1N(C)B(c1c(C(C)C)cccc1C(C)C)N2C
InChIInChI=1S/C21H29BN2/c1-14(2)17-11-9-12-18(15(3)4)20(17)22-23(6)19-13-8-10-16(5)21(19)24(22)7/h8-15H,1-7H3
InChIKeyLJCFGFKEIGUWOI-UHFFFAOYSA-N
XLogP4.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole
CID 166020341
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 167354028
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
1,5,6,10-tetramethylphenazine
CID 20660475
1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine
CID 177454514
bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);(2S)-1-(2,6-dimethylphenyl)-2-methyl-3-(2-methylphenyl)-2H-imidazole;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole
CID 160784637
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 155791450
4-(2-methyl-6-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007463
3,4-dimethyl-2-[2,4,6-tri(propan-2-yl)phenyl]-1,3,2-benzoxazaborole
CID 166020311
1,10-dimethyl-5-(2-methyl-6-propan-2-ylphenyl)-6-pentylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 166589230
2-methyl-6-propan-2-ylaniline
CID 162117439
2-(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,2-benzodiazaborole
CID 166020451

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole (CID 166020394) is 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole is Cc1cccc2c1N(C)B(c1c(C(C)C)cccc1C(C)C)N2C.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole?
The InChIKey is LJCFGFKEIGUWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2/c1-14(2)17-11-9-12-18(15(3)4)20(17)22-23(6)19-13-8-10-16(5)21(19)24(22)7/h8-15H,1-7H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole?
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole has a molecular weight of 320.29 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 166020394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).