1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine

C19H28BN3 — CID 159581995

IUPAC1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine
SMILES[2H]C([2H])([2H])N1C=CN(B2C(C)=c3ccccc3=C(C(C)(C)C)N2C)[C@H]1C
InChIInChI=1S/C19H28BN3/c1-14-16-10-8-9-11-17(16)18(19(3,4)5)22(7)20(14)23-13-12-21(6)15(23)2/h8-13,15H,1-7H3/t15-/m0/s1/i6D3
InChIKeyADWFMLIQOLYKHJ-RSUKETGVSA-N
MW312.28 g/mol
LogP2.05
Rot. Bonds2

About 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine

1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine (PubChem CID 159581995) has the molecular formula C19H28BN3 and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine.

Molecular Properties

Compound Name1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine
PubChem CID159581995
Molecular FormulaC19H28BN3
Molecular Weight312.28 g/mol
Exact Mass312.26
IUPAC Name1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine
SMILES[2H]C([2H])([2H])N1C=CN(B2C(C)=c3ccccc3=C(C(C)(C)C)N2C)[C@H]1C
InChIInChI=1S/C19H28BN3/c1-14-16-10-8-9-11-17(16)18(19(3,4)5)22(7)20(14)23-13-12-21(6)15(23)2/h8-13,15H,1-7H3/t15-/m0/s1/i6D3
InChIKeyADWFMLIQOLYKHJ-RSUKETGVSA-N
XLogP2.05
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-1-[2-methyl-3-[2-(trideuteriomethyl)phenyl]phenyl]-3-(trideuteriomethyl)-2H-imidazole
CID 140920542
(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole;(2S)-2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazole
CID 162090978
(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole
CID 118262176
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole
CID 118262173
1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazine;2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazo[4,5-b]pyridine;2-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyridine;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazole
CID 162296637
(2S)-1-tert-butyl-2-methyl-3-(2-methylphenyl)-2H-benzimidazole
CID 167085434
2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
CID 161478408
3-methyl-4-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-11H-indolo[1,2-a]benzimidazole
CID 159518197
1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazole;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazine;bis(2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine);2-methyl-3-(2-methylphenyl)-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazole
CID 162296739
4-tert-butyl-1,2-dimethyl-2H-pyridine
CID 161108135
(2S)-2,3,4-trimethyl-1-(2-methylphenyl)-2H-imidazole
CID 166737224
(2S)-1,2-dimethyl-3-(2-methylphenyl)imidazolidine
CID 121449628

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine?
The IUPAC name of 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine (CID 159581995) is 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine.
What is the SMILES notation for 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine?
The canonical SMILES for 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine is [2H]C([2H])([2H])N1C=CN(B2C(C)=c3ccccc3=C(C(C)(C)C)N2C)[C@H]1C.
What is the InChIKey of 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine?
The InChIKey is ADWFMLIQOLYKHJ-RSUKETGVSA-N. The full InChI is InChI=1S/C19H28BN3/c1-14-16-10-8-9-11-17(16)18(19(3,4)5)22(7)20(14)23-13-12-21(6)15(23)2/h8-13,15H,1-7H3/t15-/m0/s1/i6D3.
What are the key properties of 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine?
1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine has a molecular weight of 312.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine is sourced from PubChem (CID 159581995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).