1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate

C₂₁H₂₇BF₄N₂CAS 245679-18-9394.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂₁H₂₇BF₄N₂
Molar mass: 394.26 g/mol
Exact mass: 394.2203 Da
logP: 6.03Crippen estimate
Polar surface area: 6.3 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

245679-18-9

SMILES

[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2CC[N+](=C2)C3=C(C=C(C=C3C)C)C)C

InChIKey

VNRDQIOMNLIVQJ-UHFFFAOYSA-N

InChI

InChI=1S/C21H27N2.BF4/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2-1(3,4)5/h9-13H,7-8H2,1-6H3;/q+1;-1

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Work with 1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,5-Dihydro-1,3-bis(2,6-diisopropylphenyl)imidazolium tetrafluoroborate282109-83-550 % similar 1-Fluoro-2,4,6-trimethylpyridinium tetrafluoroborate109705-14-833 % similar N,N,2,4,6-Pentamethylbenzenamine13021-15-333 % similar 2,4,6-Trimethylpyrylium fluoborate773-01-332 % similar Nitromesitylene603-71-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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