1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate

C21H27BF4N2 — CID 2734213

IUPAC1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CC2)c(C)c1.F[B-](F)(F)F
InChIInChI=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
InChIKeyVNRDQIOMNLIVQJ-UHFFFAOYSA-N
MW394.27 g/mol
LogP6.03
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate

1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate (PubChem CID 2734213) has the molecular formula C21H27BF4N2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate
PubChem CID2734213
Molecular FormulaC21H27BF4N2
Molecular Weight394.27 g/mol
Exact Mass394.22
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CC2)c(C)c1.F[B-](F)(F)F
InChIInChI=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
InChIKeyVNRDQIOMNLIVQJ-UHFFFAOYSA-N
XLogP6.03
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 56.03
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

3,4-Dihydro-6-(isopropyl)-3-(4-(isopropyl)phenyl)quinazoline
CID 99600
6-Methyl-3-(p-tolyl)-3,4-dihydroquinazoline
CID 224464
1,3-Bis(2,4,6-trimethylphenyl)imidazolinium Chloride
CID 2734917
1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene
CID 10883669
1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium chloride
CID 2734918
N,N'-dimesitylformamidine
CID 3355627
1,3-Dimesitylimidazol-2-ylidene
CID 11123757
1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium tetrafluoroborate
CID 11375006
1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene
CID 11228257
1-(2,6-Diisopropylphenyl)-3-(2,4,6-trimethylphenyl)-imidazolinium chloride
CID 11617932
1-(1-Adamantyl)-3-(2,4,6-trimethylphenyl)imidazolinium chloride
CID 16218157
1,6-Dimethyl-3-(4-methylphenyl)-3,4-dihydro-1lambda(5)-quinazoline
CID 414154

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate (CID 2734213) is 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate is Cc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CC2)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The InChIKey is VNRDQIOMNLIVQJ-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate?
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate has a molecular weight of 394.27 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 2734213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).