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

C23H30BN3 — CID 162004307

IUPAC4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine
SMILES[2H]C([2H])([2H])N1c2ccccc2N(N2B(C)C(C(C)(C)C)=c3ccccc3=C2C)[C@H]1C
InChIInChI=1S/C23H30BN3/c1-16-18-12-8-9-13-19(18)22(23(3,4)5)24(6)27(16)26-17(2)25(7)20-14-10-11-15-21(20)26/h8-15,17H,1-7H3/t17-/m0/s1/i7D3
InChIKeyBDTOQPSSJUXUCW-VEODRKKPSA-N
MW362.34 g/mol
LogP3.70
Rot. Bonds2

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

4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine (PubChem CID 162004307) has the molecular formula C23H30BN3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine.

Molecular Properties

Compound Name4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine
PubChem CID162004307
Molecular FormulaC23H30BN3
Molecular Weight362.34 g/mol
Exact Mass362.27
IUPAC Name4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine
SMILES[2H]C([2H])([2H])N1c2ccccc2N(N2B(C)C(C(C)(C)C)=c3ccccc3=C2C)[C@H]1C
InChIInChI=1S/C23H30BN3/c1-16-18-12-8-9-13-19(18)22(23(3,4)5)24(6)27(16)26-17(2)25(7)20-14-10-11-15-21(20)26/h8-15,17H,1-7H3/t17-/m0/s1/i7D3
InChIKeyBDTOQPSSJUXUCW-VEODRKKPSA-N
XLogP3.70
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.70
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

(2R)-2-methyl-1-propan-2-yl-3-(trideuteriomethyl)-2H-benzimidazole
CID 176645790
(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
1-tert-butyl-2,4-dimethyl-3-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-2,3-benzazaborinine
CID 159581995
(2S)-1,2-dimethyl-3-(3-methyl-4-pyridinyl)-2H-benzimidazole
CID 118314581
(2R)-1,2-dimethyl-3-[2-(3-methylheptan-3-yl)phenyl]-2H-benzimidazole
CID 134524763
(2S)-1-tert-butyl-2-methyl-3-(2-methylphenyl)-2H-benzimidazole
CID 167085434
5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-3-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-2-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-methyl-4-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 161358125
2-methoxy-1,3-dimethyl-2H-benzimidazole
CID 58577333
1-(2-tert-butylphenyl)-2-methyl-3-phenyl-2H-benzimidazole;fluoromethane
CID 144644292
3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methylquinoline
CID 140917852
1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole
CID 144936169
1,2-dimethyl-3-propan-2-yl-2H-benzimidazole
CID 160589142

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine?
The IUPAC name of 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine (CID 162004307) is 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine.
What is the SMILES notation for 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine?
The canonical SMILES for 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine is [2H]C([2H])([2H])N1c2ccccc2N(N2B(C)C(C(C)(C)C)=c3ccccc3=C2C)[C@H]1C.
What is the InChIKey of 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine?
The InChIKey is BDTOQPSSJUXUCW-VEODRKKPSA-N. The full InChI is InChI=1S/C23H30BN3/c1-16-18-12-8-9-13-19(18)22(23(3,4)5)24(6)27(16)26-17(2)25(7)20-14-10-11-15-21(20)26/h8-15,17H,1-7H3/t17-/m0/s1/i7D3.
What are the key properties of 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine?
4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine has a molecular weight of 362.34 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-dimethyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-2,3-benzazaborinine is sourced from PubChem (CID 162004307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).