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

C33H22FN2O2+ — CID 169283214

IUPAC4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc23)[n+](C)cc1F
InChIInChI=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)15-20)33(25)38-32(24)30(18)27-14-19(2)26(34)17-36(27)3/h4-15,17H,1-3H3/q+1
InChIKeyBVTYJYUNMPMNRD-UHFFFAOYSA-N
MW497.55 g/mol
LogP8.27
Rot. Bonds2

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

4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 169283214) has the molecular formula C33H22FN2O2+ and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID169283214
Molecular FormulaC33H22FN2O2+
Molecular Weight497.55 g/mol
Exact Mass497.17
IUPAC Name4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc23)[n+](C)cc1F
InChIInChI=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)15-20)33(25)38-32(24)30(18)27-14-19(2)26(34)17-36(27)3/h4-15,17H,1-3H3/q+1
InChIKeyBVTYJYUNMPMNRD-UHFFFAOYSA-N
XLogP8.27
TPSA53.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 58.27
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-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 169283214) is 4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is Cc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)oc4ccccc45)c(C#N)ccc23)[n+](C)cc1F.
What is the InChIKey of 4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is BVTYJYUNMPMNRD-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)15-20)33(25)38-32(24)30(18)27-14-19(2)26(34)17-36(27)3/h4-15,17H,1-3H3/q+1.
What are the key properties of 4-dibenzofuran-3-yl-6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-dibenzofuran-3-yl-6-(5-fluoro-1,4-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-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169283214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).