4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C21H16FN2O+ — CID 164778613

IUPAC4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3oc4c([N+]#[C-])cccc4c23)cc1F
InChIInChI=1S/C21H16FN2O/c1-12-8-9-18-20(14-6-5-7-16(23-3)21(14)25-18)19(12)17-10-15(22)13(2)11-24(17)4/h5-11H,1-2,4H3/q+1/i2D3
InChIKeyOLDDTHUZNKUIOW-BMSJAHLVSA-N
MW334.39 g/mol
LogP5.38
Rot. Bonds2

About 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 164778613) has the molecular formula C21H16FN2O+ and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID164778613
Molecular FormulaC21H16FN2O+
Molecular Weight334.39 g/mol
Exact Mass334.14
IUPAC Name4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3oc4c([N+]#[C-])cccc4c23)cc1F
InChIInChI=1S/C21H16FN2O/c1-12-8-9-18-20(14-6-5-7-16(23-3)21(14)25-18)19(12)17-10-15(22)13(2)11-24(17)4/h5-11H,1-2,4H3/q+1/i2D3
InChIKeyOLDDTHUZNKUIOW-BMSJAHLVSA-N
XLogP5.38
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.39
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778695
2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615505
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 164778604
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778816
4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778755
4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778692
2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 154615347
3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163866357
8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine
CID 164778792

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 164778613) is 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3oc4c([N+]#[C-])cccc4c23)cc1F.
What is the InChIKey of 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is OLDDTHUZNKUIOW-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H16FN2O/c1-12-8-9-18-20(14-6-5-7-16(23-3)21(14)25-18)19(12)17-10-15(22)13(2)11-24(17)4/h5-11H,1-2,4H3/q+1/i2D3.
What are the key properties of 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 334.39 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164778613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).