2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium

C29H21F2N2O+ — CID 153464294

IUPAC2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2-c2ccccc2)cc[n+]1C
InChIInChI=1S/C29H21F2N2O/c1-18-12-13-22-27-23(31)16-20(30)17-25(27)34-28(22)26(18)29-32(2)14-15-33(29)24-11-7-6-10-21(24)19-8-4-3-5-9-19/h3-17H,1-2H3/q+1
InChIKeyGHRNTQHROORYPG-UHFFFAOYSA-N
MW451.50 g/mol
LogP7.12
Rot. Bonds3

About 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium

2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium (PubChem CID 153464294) has the molecular formula C29H21F2N2O+ and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
PubChem CID153464294
Molecular FormulaC29H21F2N2O+
Molecular Weight451.50 g/mol
Exact Mass451.16
IUPAC Name2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2-c2ccccc2)cc[n+]1C
InChIInChI=1S/C29H21F2N2O/c1-18-12-13-22-27-23(31)16-20(30)17-25(27)34-28(22)26(18)29-32(2)14-15-33(29)24-11-7-6-10-21(24)19-8-4-3-5-9-19/h3-17H,1-2H3/q+1
InChIKeyGHRNTQHROORYPG-UHFFFAOYSA-N
XLogP7.12
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 57.12
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
2-[3-(1-Dibenzofuran-2-ylethyl)-2-methylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72205823
6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
1-[(2-Chlorophenyl)methyl]-4-[(4-dibenzofuran-1-ylphenyl)methyl]imidazol-2-amine
CID 57327999
2-[3-[4-(1-Benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 57404426
1-[4-(1-Benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide
CID 70685479
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-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium (CID 153464294) is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium.
What is the SMILES notation for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The canonical SMILES for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium is Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
The InChIKey is GHRNTQHROORYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N2O/c1-18-12-13-22-27-23(31)16-20(30)17-25(27)34-28(22)26(18)29-32(2)14-15-33(29)24-11-7-6-10-21(24)19-8-4-3-5-9-19/h3-17H,1-2H3/q+1.
What are the key properties of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium?
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium has a molecular weight of 451.50 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium is sourced from PubChem (CID 153464294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).