2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium

C22H18FN2O+ — CID 163925720

IUPAC2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1c(F)ccc2c1oc1c(-c3cc(C)cc(C)[n+]3C)c(C)ccc12
InChIInChI=1S/C22H18FN2O/c1-12-10-14(3)25(5)18(11-12)19-13(2)6-7-15-16-8-9-17(23)20(24-4)22(16)26-21(15)19/h6-11H,1-3,5H3/q+1
InChIKeyRCWBHBDCRJDTRC-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.69
Rot. Bonds1

About 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium

2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium (PubChem CID 163925720) has the molecular formula C22H18FN2O+ and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
PubChem CID163925720
Molecular FormulaC22H18FN2O+
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1c(F)ccc2c1oc1c(-c3cc(C)cc(C)[n+]3C)c(C)ccc12
InChIInChI=1S/C22H18FN2O/c1-12-10-14(3)25(5)18(11-12)19-13(2)6-7-15-16-8-9-17(23)20(24-4)22(16)26-21(15)19/h6-11H,1-3,5H3/q+1
InChIKeyRCWBHBDCRJDTRC-UHFFFAOYSA-N
XLogP5.69
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.69
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 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163857215
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
[6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 163830004
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-propan-2-ylpyridin-1-ium
CID 163778331
2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163935112
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163806644
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 164778604
4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163514896
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium (CID 163925720) is 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium is [C-]#[N+]c1c(F)ccc2c1oc1c(-c3cc(C)cc(C)[n+]3C)c(C)ccc12.
What is the InChIKey of 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The InChIKey is RCWBHBDCRJDTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN2O/c1-12-10-14(3)25(5)18(11-12)19-13(2)6-7-15-16-8-9-17(23)20(24-4)22(16)26-21(15)19/h6-11H,1-3,5H3/q+1.
What are the key properties of 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium has a molecular weight of 345.40 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 163925720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).