5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium

C23H20FN2O+ — CID 164778604

IUPAC5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1oc1c(-c3cc(C(C)C)c(F)c[n+]3C)c(C)ccc12
InChIInChI=1S/C23H20FN2O/c1-13(2)17-11-20(26(5)12-18(17)24)21-14(3)9-10-16-15-7-6-8-19(25-4)22(15)27-23(16)21/h6-13H,1-3,5H3/q+1
InChIKeyVQOGCDDAUXPYHK-UHFFFAOYSA-N
MW359.42 g/mol
LogP6.20
Rot. Bonds2

About 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium

5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium (PubChem CID 164778604) has the molecular formula C23H20FN2O+ and a molecular weight of 359.42 g/mol. Its IUPAC name is 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
PubChem CID164778604
Molecular FormulaC23H20FN2O+
Molecular Weight359.42 g/mol
Exact Mass359.16
IUPAC Name5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1oc1c(-c3cc(C(C)C)c(F)c[n+]3C)c(C)ccc12
InChIInChI=1S/C23H20FN2O/c1-13(2)17-11-20(26(5)12-18(17)24)21-14(3)9-10-16-15-7-6-8-19(25-4)22(15)27-23(16)21/h6-13H,1-3,5H3/q+1
InChIKeyVQOGCDDAUXPYHK-UHFFFAOYSA-N
XLogP6.20
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 56.20
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 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
[4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 154615865
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778695
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778613
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
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
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium (CID 164778604) is 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium is [C-]#[N+]c1cccc2c1oc1c(-c3cc(C(C)C)c(F)c[n+]3C)c(C)ccc12.
What is the InChIKey of 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The InChIKey is VQOGCDDAUXPYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN2O/c1-13(2)17-11-20(26(5)12-18(17)24)21-14(3)9-10-16-15-7-6-8-19(25-4)22(15)27-23(16)21/h6-13H,1-3,5H3/q+1.
What are the key properties of 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 359.42 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 164778604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).