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

C32H20FN2O2+ — CID 169282733

IUPAC4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C32H20FN2O2/c1-18-7-10-24-25-12-9-20(17-34)30(19-8-11-23-22-5-3-4-6-27(22)36-28(23)15-19)32(25)37-31(24)29(18)26-16-21(33)13-14-35(26)2/h3-16H,1-2H3/q+1
InChIKeyJJRNNVJYQAQAEE-UHFFFAOYSA-N
MW483.52 g/mol
LogP7.96
Rot. Bonds2

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

4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 169282733) has the molecular formula C32H20FN2O2+ and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID169282733
Molecular FormulaC32H20FN2O2+
Molecular Weight483.52 g/mol
Exact Mass483.15
IUPAC Name4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C32H20FN2O2/c1-18-7-10-24-25-12-9-20(17-34)30(19-8-11-23-22-5-3-4-6-27(22)36-28(23)15-19)32(25)37-31(24)29(18)26-16-21(33)13-14-35(26)2/h3-16H,1-2H3/q+1
InChIKeyJJRNNVJYQAQAEE-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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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 169282733) is 4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc32)c1-c1cc(F)cc[n+]1C.
What is the InChIKey of 4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is JJRNNVJYQAQAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20FN2O2/c1-18-7-10-24-25-12-9-20(17-34)30(19-8-11-23-22-5-3-4-6-27(22)36-28(23)15-19)32(25)37-31(24)29(18)26-16-21(33)13-14-35(26)2/h3-16H,1-2H3/q+1.
What are the key properties of 4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-dibenzofuran-3-yl-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-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-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169282733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).