2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium

C26H24FN2O+ — CID 153464343

IUPAC2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3C(C)C)cc[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C26H24FN2O/c1-16(2)19-7-5-6-8-23(19)29-12-11-28(4)26(29)21-15-25-22(13-17(21)3)20-10-9-18(27)14-24(20)30-25/h5-16H,1-4H3/q+1
InChIKeyJNIYHBZLYMCQOG-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.44
Rot. Bonds3

About 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium

2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium (PubChem CID 153464343) has the molecular formula C26H24FN2O+ and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
PubChem CID153464343
Molecular FormulaC26H24FN2O+
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3C(C)C)cc[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C26H24FN2O/c1-16(2)19-7-5-6-8-23(19)29-12-11-28(4)26(29)21-15-25-22(13-17(21)3)20-10-9-18(27)14-24(20)30-25/h5-16H,1-4H3/q+1
InChIKeyJNIYHBZLYMCQOG-UHFFFAOYSA-N
XLogP6.44
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 71726798
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 71726802
US10676479, Example 67
CID 139346297
6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
2-[3-[4-(1-Benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 57404426
1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726550
2-[3-(1-Dibenzofuran-2-ylethyl)-2-methylimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72205821
1-Butyl-3-(1-dibenzofuran-2-ylethyl)benzimidazol-1-ium iodide
CID 72205825
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72206021
1-Butyl-3-[dibenzofuran-2-yl(phenyl)methyl]-2-methylimidazol-1-ium iodide
CID 72206557
12-[4-(4-Methylimidazol-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286475

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium?
The IUPAC name of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium (CID 153464343) is 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium.
What is the SMILES notation for 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium?
The canonical SMILES for 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium is Cc1cc2c(cc1-c1n(-c3ccccc3C(C)C)cc[n+]1C)oc1cc(F)ccc12.
What is the InChIKey of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium?
The InChIKey is JNIYHBZLYMCQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN2O/c1-16(2)19-7-5-6-8-23(19)29-12-11-28(4)26(29)21-15-25-22(13-17(21)3)20-10-9-18(27)14-24(20)30-25/h5-16H,1-4H3/q+1.
What are the key properties of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium?
2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium has a molecular weight of 399.49 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium is sourced from PubChem (CID 153464343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).