[1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide

C33H48BF3N2O3S — CID 139100639

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide
SMILESCC[B-](CC)(OS(=O)(=O)C(F)(F)F)c1c[n+](-c2c(C(C)C)cccc2C(C)C)c(C)n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C33H48BF3N2O3S/c1-12-34(13-2,42-43(40,41)33(35,36)37)30-20-38(31-26(21(3)4)16-14-17-27(31)22(5)6)25(11)39(30)32-28(23(7)8)18-15-19-29(32)24(9)10/h14-24H,12-13H2,1-11H3
InChIKeyIDHXAVLEZVFAEX-UHFFFAOYSA-N
MW620.63 g/mol
LogP8.61
Rot. Bonds11

About [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide

[1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide (PubChem CID 139100639) has the molecular formula C33H48BF3N2O3S and a molecular weight of 620.63 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide
PubChem CID139100639
Molecular FormulaC33H48BF3N2O3S
Molecular Weight620.63 g/mol
Exact Mass620.34
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide
SMILESCC[B-](CC)(OS(=O)(=O)C(F)(F)F)c1c[n+](-c2c(C(C)C)cccc2C(C)C)c(C)n1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C33H48BF3N2O3S/c1-12-34(13-2,42-43(40,41)33(35,36)37)30-20-38(31-26(21(3)4)16-14-17-27(31)22(5)6)25(11)39(30)32-28(23(7)8)18-15-19-29(32)24(9)10/h14-24H,12-13H2,1-11H3
InChIKeyIDHXAVLEZVFAEX-UHFFFAOYSA-N
XLogP8.61
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-Diisopropylphenyl)imidazole
CID 15879265
US9725436, Entry 11
CID 121481900
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
CID 2734913
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145962564
2-Chloro-1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium chloride
CID 71463958
AlkylFluor(TM)
CID 124203184
1,3-Bis(2,4,6-trimethylphenyl)imidazol-1-ium
CID 2734212
1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride
CID 92132781
1-[4-Methyl-2-(trifluoromethyl)phenyl]-2-phenylimidazole
CID 156022761
2-(3-fluorophenyl)-N-[3-(2-methylimidazol-1-yl)propyl]-4-propan-2-ylaniline
CID 137655071
3-fluoro-2-(4-fluorophenyl)-N-[3-(2-methylimidazol-1-yl)propyl]aniline
CID 137660670
1,3-Bis(2,6-diisopropylphenyl)imidazol-1-ium
CID 2734914

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide (CID 139100639) is [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide is CC[B-](CC)(OS(=O)(=O)C(F)(F)F)c1c[n+](-c2c(C(C)C)cccc2C(C)C)c(C)n1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide?
The InChIKey is IDHXAVLEZVFAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48BF3N2O3S/c1-12-34(13-2,42-43(40,41)33(35,36)37)30-20-38(31-26(21(3)4)16-14-17-27(31)22(5)6)25(11)39(30)32-28(23(7)8)18-15-19-29(32)24(9)10/h14-24H,12-13H2,1-11H3.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide?
[1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide has a molecular weight of 620.63 g/mol, XLogP of 8.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide is sourced from PubChem (CID 139100639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).