(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate

C17H19BF4N2 — CID 134920072

IUPAC(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCN1C=[N+](C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C17H19N2.BF4/c1-18-13-19(2)17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;2-1(3,4)5/h3-13,16-17H,1-2H3;/q+1;-1/t16-,17-;/m0./s1
InChIKeyHVTSORIZTFITBI-QJHJCNPRSA-N
MW338.16 g/mol
LogP4.39
Rot. Bonds2

About (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate

(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate (PubChem CID 134920072) has the molecular formula C17H19BF4N2 and a molecular weight of 338.16 g/mol. Its IUPAC name is (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
PubChem CID134920072
Molecular FormulaC17H19BF4N2
Molecular Weight338.16 g/mol
Exact Mass338.16
IUPAC Name(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCN1C=[N+](C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C17H19N2.BF4/c1-18-13-19(2)17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;2-1(3,4)5/h3-13,16-17H,1-2H3;/q+1;-1/t16-,17-;/m0./s1
InChIKeyHVTSORIZTFITBI-QJHJCNPRSA-N
XLogP4.39
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 118988960
(4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 134920073
(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate
CID 171371417
(4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 154633292
(4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium
CID 176815481
(1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene)azanide
CID 162358368
(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 122220378
(4S,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 134919504
2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol
CID 122382376
(3R,4R)-3-fluoro-1-methyl-4-phenylazetidin-2-one
CID 14984605
1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium
CID 162416394
1,2-dimethylindazol-2-ium-3-carboxylic acid tetrafluoroborate
CID 11737503

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The IUPAC name of (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate (CID 134920072) is (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The canonical SMILES for (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate is CN1C=[N+](C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The InChIKey is HVTSORIZTFITBI-QJHJCNPRSA-N. The full InChI is InChI=1S/C17H19N2.BF4/c1-18-13-19(2)17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14;2-1(3,4)5/h3-13,16-17H,1-2H3;/q+1;-1/t16-,17-;/m0./s1.
What are the key properties of (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate has a molecular weight of 338.16 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 134920072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).