6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile

C26H18FN2O+ — CID 164778729

IUPAC6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccccc4)ccc(C#N)c32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C26H18FN2O/c1-16-8-10-21-24-18(15-28)9-11-20(17-6-4-3-5-7-17)25(24)30-26(21)23(16)22-14-19(27)12-13-29(22)2/h3-14H,1-2H3/q+1
InChIKeyVUYFLMOORBWWNP-UHFFFAOYSA-N
MW393.44 g/mol
LogP6.06
Rot. Bonds2

About 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile

6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile (PubChem CID 164778729) has the molecular formula C26H18FN2O+ and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
PubChem CID164778729
Molecular FormulaC26H18FN2O+
Molecular Weight393.44 g/mol
Exact Mass393.14
IUPAC Name6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccccc4)ccc(C#N)c32)c1-c1cc(F)cc[n+]1C
InChIInChI=1S/C26H18FN2O/c1-16-8-10-21-24-18(15-28)9-11-20(17-6-4-3-5-7-17)25(24)30-26(21)23(16)22-14-19(27)12-13-29(22)2/h3-14H,1-2H3/q+1
InChIKeyVUYFLMOORBWWNP-UHFFFAOYSA-N
XLogP6.06
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 56.06
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

6-(1,6-dimethylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 162505778
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
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
4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282878
7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 169282870
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166037695
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile?
The IUPAC name of 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile (CID 164778729) is 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile?
The canonical SMILES for 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile is Cc1ccc2c(oc3c(-c4ccccc4)ccc(C#N)c32)c1-c1cc(F)cc[n+]1C.
What is the InChIKey of 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile?
The InChIKey is VUYFLMOORBWWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN2O/c1-16-8-10-21-24-18(15-28)9-11-20(17-6-4-3-5-7-17)25(24)30-26(21)23(16)22-14-19(27)12-13-29(22)2/h3-14H,1-2H3/q+1.
What are the key properties of 6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile?
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile has a molecular weight of 393.44 g/mol, XLogP of 6.06, 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-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 164778729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).