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

C31H22FN2O+ — CID 169282601

IUPAC6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)[n+](C)cc1F
InChIInChI=1S/C31H22FN2O/c1-18-8-12-24-25-13-11-23(16-33)29(22-10-9-20-6-4-5-7-21(20)15-22)31(25)35-30(24)28(18)27-14-19(2)26(32)17-34(27)3/h4-15,17H,1-3H3/q+1
InChIKeySVZGISLTKNCYPM-UHFFFAOYSA-N
MW457.53 g/mol
LogP7.53
Rot. Bonds2

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

6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile (PubChem CID 169282601) has the molecular formula C31H22FN2O+ and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
PubChem CID169282601
Molecular FormulaC31H22FN2O+
Molecular Weight457.53 g/mol
Exact Mass457.17
IUPAC Name6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)[n+](C)cc1F
InChIInChI=1S/C31H22FN2O/c1-18-8-12-24-25-13-11-23(16-33)29(22-10-9-20-6-4-5-7-21(20)15-22)31(25)35-30(24)28(18)27-14-19(2)26(32)17-34(27)3/h4-15,17H,1-3H3/q+1
InChIKeySVZGISLTKNCYPM-UHFFFAOYSA-N
XLogP7.53
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 57.53
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-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
6-(4-fluoro-1-methyl-5-trimethylgermylpyridin-1-ium-2-yl)-7-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282789
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873
6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283036
4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282673
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282786
6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283107
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
7-methyl-4-naphthalen-2-yl-6-(3,4,6-trideuterio-5-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 169282870

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The IUPAC name of 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile (CID 169282601) is 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile is Cc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)c(C#N)ccc23)[n+](C)cc1F.
What is the InChIKey of 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
The InChIKey is SVZGISLTKNCYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN2O/c1-18-8-12-24-25-13-11-23(16-33)29(22-10-9-20-6-4-5-7-21(20)15-22)31(25)35-30(24)28(18)27-14-19(2)26(32)17-34(27)3/h4-15,17H,1-3H3/q+1.
What are the key properties of 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile?
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile has a molecular weight of 457.53 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169282601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).