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

C27H20FN2O+ — CID 164778803

IUPAC6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)cc(C#N)c23)cc1F
InChIInChI=1S/C27H20FN2O/c1-16-9-10-21-26-20(14-29)11-19(18-7-5-4-6-8-18)12-24(26)31-27(21)25(16)23-13-22(28)17(2)15-30(23)3/h4-13,15H,1-3H3/q+1
InChIKeyLIYVSSZHJWXJEX-UHFFFAOYSA-N
MW407.47 g/mol
LogP6.37
Rot. Bonds2

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

6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile (PubChem CID 164778803) has the molecular formula C27H20FN2O+ and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile
PubChem CID164778803
Molecular FormulaC27H20FN2O+
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)cc(C#N)c23)cc1F
InChIInChI=1S/C27H20FN2O/c1-16-9-10-21-26-20(14-29)11-19(18-7-5-4-6-8-18)12-24(26)31-27(21)25(16)23-13-22(28)17(2)15-30(23)3/h4-13,15H,1-3H3/q+1
InChIKeyLIYVSSZHJWXJEX-UHFFFAOYSA-N
XLogP6.37
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-fluoro-1-methyl-5-trimethylgermylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282789
9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282714
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 153464385
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-carbonitrile
CID 169282581
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile?
The IUPAC name of 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile (CID 164778803) is 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile?
The canonical SMILES for 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)cc(C#N)c23)cc1F.
What is the InChIKey of 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile?
The InChIKey is LIYVSSZHJWXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN2O/c1-16-9-10-21-26-20(14-29)11-19(18-7-5-4-6-8-18)12-24(26)31-27(21)25(16)23-13-22(28)17(2)15-30(23)3/h4-13,15H,1-3H3/q+1.
What are the key properties of 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile?
6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile has a molecular weight of 407.47 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-3-phenyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 164778803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).