9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile

C32H22FN2O+ — CID 169282714

IUPAC9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c2c1-c1ccc(F)c[n+]1C
InChIInChI=1S/C32H22FN2O/c1-20-8-17-28-31(29(20)27-16-14-25(33)19-35(27)2)26-15-13-24(18-34)30(32(26)36-28)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-17,19H,1-2H3/q+1
InChIKeyHPJGRNVFRJNRJM-UHFFFAOYSA-N
MW469.54 g/mol
LogP7.73
Rot. Bonds3

About 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile

9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (PubChem CID 169282714) has the molecular formula C32H22FN2O+ and a molecular weight of 469.54 g/mol. Its IUPAC name is 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
PubChem CID169282714
Molecular FormulaC32H22FN2O+
Molecular Weight469.54 g/mol
Exact Mass469.17
IUPAC Name9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c2c1-c1ccc(F)c[n+]1C
InChIInChI=1S/C32H22FN2O/c1-20-8-17-28-31(29(20)27-16-14-25(33)19-35(27)2)26-15-13-24(18-34)30(32(26)36-28)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-17,19H,1-2H3/q+1
InChIKeyHPJGRNVFRJNRJM-UHFFFAOYSA-N
XLogP7.73
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282673
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
6-(4-fluoro-1-methyl-5-trimethylgermylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282789
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849771
6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile
CID 164778803
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)-9-trimethylgermyldibenzofuran-3-carbonitrile
CID 164849540
6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849242
6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 169283066
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849329
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729

Frequently Asked Questions

What is the IUPAC name of 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The IUPAC name of 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile (CID 169282714) is 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is Cc1ccc2oc3c(-c4ccc(-c5ccccc5)cc4)c(C#N)ccc3c2c1-c1ccc(F)c[n+]1C.
What is the InChIKey of 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
The InChIKey is HPJGRNVFRJNRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22FN2O/c1-20-8-17-28-31(29(20)27-16-14-25(33)19-35(27)2)26-15-13-24(18-34)30(32(26)36-28)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-17,19H,1-2H3/q+1.
What are the key properties of 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile?
9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile has a molecular weight of 469.54 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 169282714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).