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

C31H22FN2O+ — CID 169282934

IUPAC6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)cc(C#N)cc23)[n+](C)cc1F
InChIInChI=1S/C31H22FN2O/c1-18-8-11-24-26-14-20(16-33)13-25(23-10-9-21-6-4-5-7-22(21)15-23)30(26)35-31(24)29(18)28-12-19(2)27(32)17-34(28)3/h4-15,17H,1-3H3/q+1
InChIKeySDVMXDIHSKKLHG-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-2-carbonitrile

6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile (PubChem CID 169282934) 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-2-carbonitrile.

Molecular Properties

Compound Name6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
PubChem CID169282934
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-2-carbonitrile
SMILESCc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)cc(C#N)cc23)[n+](C)cc1F
InChIInChI=1S/C31H22FN2O/c1-18-8-11-24-26-14-20(16-33)13-25(23-10-9-21-6-4-5-7-22(21)15-23)30(26)35-31(24)29(18)28-12-19(2)27(32)17-34(28)3/h4-15,17H,1-3H3/q+1
InChIKeySDVMXDIHSKKLHG-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-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-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734
4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 169282687
6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283148
7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 163968425
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
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-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile?
The IUPAC name of 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile (CID 169282934) is 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile.
What is the SMILES notation for 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile?
The canonical SMILES for 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile is Cc1cc(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)cc(C#N)cc23)[n+](C)cc1F.
What is the InChIKey of 6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile?
The InChIKey is SDVMXDIHSKKLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN2O/c1-18-8-11-24-26-14-20(16-33)13-25(23-10-9-21-6-4-5-7-22(21)15-23)30(26)35-31(24)29(18)28-12-19(2)27(32)17-34(28)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-2-carbonitrile?
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-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-2-carbonitrile is sourced from PubChem (CID 169282934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).