bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate

C22H24B2F10N4 — CID 139124743

IUPACbis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate
SMILESCn1cc[n+](C)c1-c1ccc(F)cc1.Cn1cc[n+](C)c1-c1ccc(F)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/2C11H12FN2.2BF4/c2*1-13-7-8-14(2)11(13)9-3-5-10(12)6-4-9;2*2-1(3,4)5/h2*3-8H,1-2H3;;/q2*+1;2*-1
InChIKeyQTJFEUVPOZZGQQ-UHFFFAOYSA-N
MW556.07 g/mol
LogP5.91
Rot. Bonds2

About bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate

bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate (PubChem CID 139124743) has the molecular formula C22H24B2F10N4 and a molecular weight of 556.07 g/mol. Its IUPAC name is bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate.

Molecular Properties

Compound Namebis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate
PubChem CID139124743
Molecular FormulaC22H24B2F10N4
Molecular Weight556.07 g/mol
Exact Mass556.20
IUPAC Namebis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate
SMILESCn1cc[n+](C)c1-c1ccc(F)cc1.Cn1cc[n+](C)c1-c1ccc(F)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/2C11H12FN2.2BF4/c2*1-13-7-8-14(2)11(13)9-3-5-10(12)6-4-9;2*2-1(3,4)5/h2*3-8H,1-2H3;;/q2*+1;2*-1
InChIKeyQTJFEUVPOZZGQQ-UHFFFAOYSA-N
XLogP5.91
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.07
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate?
The IUPAC name of bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate (CID 139124743) is bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate.
What is the SMILES notation for bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate?
The canonical SMILES for bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate is Cn1cc[n+](C)c1-c1ccc(F)cc1.Cn1cc[n+](C)c1-c1ccc(F)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate?
The InChIKey is QTJFEUVPOZZGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12FN2.2BF4/c2*1-13-7-8-14(2)11(13)9-3-5-10(12)6-4-9;2*2-1(3,4)5/h2*3-8H,1-2H3;;/q2*+1;2*-1.
What are the key properties of bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate?
bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate has a molecular weight of 556.07 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-fluorophenyl)-1,3-dimethylimidazol-1-ium) ditetrafluoroborate is sourced from PubChem (CID 139124743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).