About 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 169282972) has the molecular formula C33H22FN2O2+
and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
Molecular Properties
| Compound Name | 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile |
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| PubChem CID | 169282972 |
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| Molecular Formula | C33H22FN2O2+ |
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| Molecular Weight | 497.55 g/mol |
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| Exact Mass | 497.17 |
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| IUPAC Name | 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile |
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| SMILES | Cc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc23)cc1F |
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| InChI | InChI=1S/C33H22FN2O2/c1-18-8-11-24-25-13-10-21(16-35)31(20-9-12-23-22-6-4-5-7-28(22)37-29(23)14-20)33(25)38-32(24)30(18)27-15-26(34)19(2)17-36(27)3/h4-15,17H,1-3H3/q+1 |
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| InChIKey | UEIQQKKPDYCWPI-UHFFFAOYSA-N |
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| XLogP | 8.27 |
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| TPSA | 53.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.55 |
| LogP ≤ 5 | 8.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 169282972) is 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc23)cc1F.
What is the InChIKey of 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is UEIQQKKPDYCWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22FN2O2/c1-18-8-11-24-25-13-10-21(16-35)31(20-9-12-23-22-6-4-5-7-28(22)37-29(23)14-20)33(25)38-32(24)30(18)27-15-26(34)19(2)17-36(27)3/h4-15,17H,1-3H3/q+1.
What are the key properties of 4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-dibenzofuran-3-yl-6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 497.55 g/mol, XLogP of 8.27, 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-1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169282972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).