4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C21H16FN2Se+ — CID 164778755

IUPAC4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2[se]c2ccc([N+]#[C-])cc23)cc1F
InChIInChI=1S/C21H16FN2Se/c1-12-5-7-15-16-9-14(23-3)6-8-19(16)25-21(15)20(12)18-10-17(22)13(2)11-24(18)4/h5-11H,1-2,4H3/q+1/i2D3
InChIKeyCSWHLJLUUODDLY-BMSJAHLVSA-N
MW397.35 g/mol
LogP4.85
Rot. Bonds2

About 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 164778755) has the molecular formula C21H16FN2Se+ and a molecular weight of 397.35 g/mol. Its IUPAC name is 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID164778755
Molecular FormulaC21H16FN2Se+
Molecular Weight397.35 g/mol
Exact Mass398.06
IUPAC Name4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2[se]c2ccc([N+]#[C-])cc23)cc1F
InChIInChI=1S/C21H16FN2Se/c1-12-5-7-15-16-9-14(23-3)6-8-19(16)25-21(15)20(12)18-10-17(22)13(2)11-24(18)4/h5-11H,1-2,4H3/q+1/i2D3
InChIKeyCSWHLJLUUODDLY-BMSJAHLVSA-N
XLogP4.85
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154615193
8-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-isocyano-7-methyl-[1]benzothiolo[2,3-b]pyridine
CID 164778792
4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778613
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666
4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778695
2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 154615347
4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166052110
5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778697
4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778741
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-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
CID 154615165

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 164778755) is 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2[se]c2ccc([N+]#[C-])cc23)cc1F.
What is the InChIKey of 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is CSWHLJLUUODDLY-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H16FN2Se/c1-12-5-7-15-16-9-14(23-3)6-8-19(16)25-21(15)20(12)18-10-17(22)13(2)11-24(18)4/h5-11H,1-2,4H3/q+1/i2D3.
What are the key properties of 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 397.35 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164778755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).