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

C29H22FN2O+ — CID 153464647

IUPAC2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3-c3ccccc3)cc[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C29H22FN2O/c1-19-16-25-23-13-12-21(30)17-27(23)33-28(25)18-24(19)29-31(2)14-15-32(29)26-11-7-6-10-22(26)20-8-4-3-5-9-20/h3-18H,1-2H3/q+1
InChIKeyXFIDCPJRZAKXJF-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.98
Rot. Bonds3

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

2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium (PubChem CID 153464647) has the molecular formula C29H22FN2O+ and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
PubChem CID153464647
Molecular FormulaC29H22FN2O+
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Name2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
SMILESCc1cc2c(cc1-c1n(-c3ccccc3-c3ccccc3)cc[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C29H22FN2O/c1-19-16-25-23-13-12-21(30)17-27(23)33-28(25)18-24(19)29-31(2)14-15-32(29)26-11-7-6-10-22(26)20-8-4-3-5-9-20/h3-18H,1-2H3/q+1
InChIKeyXFIDCPJRZAKXJF-UHFFFAOYSA-N
XLogP6.98
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.98
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
1-(4-Methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726548
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
2-[3-(1-Dibenzofuran-2-ylethyl)-2-methylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72205823
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-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]ethanone bromide
CID 71726430
1-Phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726544
1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726550
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The IUPAC name of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium (CID 153464647) is 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium.
What is the SMILES notation for 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The canonical SMILES for 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium is Cc1cc2c(cc1-c1n(-c3ccccc3-c3ccccc3)cc[n+]1C)oc1cc(F)ccc12.
What is the InChIKey of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The InChIKey is XFIDCPJRZAKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN2O/c1-19-16-25-23-13-12-21(30)17-27(23)33-28(25)18-24(19)29-31(2)14-15-32(29)26-11-7-6-10-22(26)20-8-4-3-5-9-20/h3-18H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
2-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium has a molecular weight of 433.51 g/mol, XLogP of 6.98, 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-phenylphenyl)imidazol-1-ium is sourced from PubChem (CID 153464647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).