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

C31H21FNO2+ — CID 164849736

IUPAC2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H21FNO2/c1-18-10-12-22-23-14-15-24(32)29(31(23)35-30(22)28(18)25-8-5-6-16-33(25)2)19-11-13-21-20-7-3-4-9-26(20)34-27(21)17-19/h3-17H,1-2H3/q+1
InChIKeyDPKHRESFFIDVIH-UHFFFAOYSA-N
MW458.51 g/mol
LogP8.09
Rot. Bonds2

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

2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164849736) has the molecular formula C31H21FNO2+ and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID164849736
Molecular FormulaC31H21FNO2+
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C31H21FNO2/c1-18-10-12-22-23-14-15-24(32)29(31(23)35-30(22)28(18)25-8-5-6-16-33(25)2)19-11-13-21-20-7-3-4-9-26(20)34-27(21)17-19/h3-17H,1-2H3/q+1
InChIKeyDPKHRESFFIDVIH-UHFFFAOYSA-N
XLogP8.09
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[6-(1-benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
3-tert-butyl-2,5-dideuterio-6-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-4-fluoro-1-methylpyridin-1-ium
CID 169282662
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
CID 166038418

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164849736) is 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is DPKHRESFFIDVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FNO2/c1-18-10-12-22-23-14-15-24(32)29(31(23)35-30(22)28(18)25-8-5-6-16-33(25)2)19-11-13-21-20-7-3-4-9-26(20)34-27(21)17-19/h3-17H,1-2H3/q+1.
What are the key properties of 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 458.51 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164849736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).