4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile

C32H20FN2O2+ — CID 169282757

IUPAC4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)ccc(C#N)c32)c1-c1ccc(F)c[n+]1C
InChIInChI=1S/C32H20FN2O2/c1-18-7-11-25-30-20(16-34)9-12-22(19-8-13-24-23-5-3-4-6-27(23)36-28(24)15-19)31(30)37-32(25)29(18)26-14-10-21(33)17-35(26)2/h3-15,17H,1-2H3/q+1
InChIKeyXBPATPHIKLWRMG-UHFFFAOYSA-N
MW483.52 g/mol
LogP7.96
Rot. Bonds2

About 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile

4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile (PubChem CID 169282757) has the molecular formula C32H20FN2O2+ and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile
PubChem CID169282757
Molecular FormulaC32H20FN2O2+
Molecular Weight483.52 g/mol
Exact Mass483.15
IUPAC Name4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)ccc(C#N)c32)c1-c1ccc(F)c[n+]1C
InChIInChI=1S/C32H20FN2O2/c1-18-7-11-25-30-20(16-34)9-12-22(19-8-13-24-23-5-3-4-6-27(23)36-28(24)15-19)31(30)37-32(25)29(18)26-14-10-21(33)17-35(26)2/h3-15,17H,1-2H3/q+1
InChIKeyXBPATPHIKLWRMG-UHFFFAOYSA-N
XLogP7.96
TPSA53.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 57.96
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

5-(4,5,7,7-Tetramethyl-8,9-dihydrofuro[3,2-f]chromen-2-yl)pyridine-2-carbonitrile
CID 44126922
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3-dihydropyrrol-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9824828
2-Dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine
CID 90138354
8-[3-(4-Cyclopentylphenyl)-5-(2-fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 117854475
8-[4-(4-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123165937
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
8-[5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123192432
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
8-[4-(4-Fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123232210
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
8-[4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123362206

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile?
The IUPAC name of 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile (CID 169282757) is 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile?
The canonical SMILES for 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)ccc(C#N)c32)c1-c1ccc(F)c[n+]1C.
What is the InChIKey of 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile?
The InChIKey is XBPATPHIKLWRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20FN2O2/c1-18-7-11-25-30-20(16-34)9-12-22(19-8-13-24-23-5-3-4-6-27(23)36-28(24)15-19)31(30)37-32(25)29(18)26-14-10-21(33)17-35(26)2/h3-15,17H,1-2H3/q+1.
What are the key properties of 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile?
4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile has a molecular weight of 483.52 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 169282757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).