2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium

C35H24FN2O2+ — CID 164849477

IUPAC2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5oc6ccccc6c5c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H24FN2O2/c1-21-12-14-25-26-15-16-28(36)32(22-13-17-30-27(20-22)24-10-6-7-11-29(24)39-30)34(26)40-33(25)31(21)35-37(2)18-19-38(35)23-8-4-3-5-9-23/h3-20H,1-2H3/q+1
InChIKeyBBKPGMDORHVGSG-UHFFFAOYSA-N
MW523.59 g/mol
LogP8.88
Rot. Bonds3

About 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium

2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (PubChem CID 164849477) has the molecular formula C35H24FN2O2+ and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
PubChem CID164849477
Molecular FormulaC35H24FN2O2+
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC Name2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5oc6ccccc6c5c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H24FN2O2/c1-21-12-14-25-26-15-16-28(36)32(22-13-17-30-27(20-22)24-10-6-7-11-29(24)39-30)34(26)40-33(25)31(21)35-37(2)18-19-38(35)23-8-4-3-5-9-23/h3-20H,1-2H3/q+1
InChIKeyBBKPGMDORHVGSG-UHFFFAOYSA-N
XLogP8.88
TPSA35.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162655764
[1-(3-Methyl-3H-imidazol-4-ylmethyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-(4-phenoxy-phenyl)-methanone
CID 10390566
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-[Dibenzofuran-2-yl(phenyl)methyl]-2-methylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72203767
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72204128
2-[3-(1-Dibenzofuran-2-ylethyl)-2-methylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72205823
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162643142
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162652217
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162667321
2-[3-[4-(1-Benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 57404426

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (CID 164849477) is 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is Cc1ccc2c(oc3c(-c4ccc5oc6ccccc6c5c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The InChIKey is BBKPGMDORHVGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FN2O2/c1-21-12-14-25-26-15-16-28(36)32(22-13-17-30-27(20-22)24-10-6-7-11-29(24)39-30)34(26)40-33(25)31(21)35-37(2)18-19-38(35)23-8-4-3-5-9-23/h3-20H,1-2H3/q+1.
What are the key properties of 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium has a molecular weight of 523.59 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzofuran-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 164849477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).