4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

C23H20FN2O+ — CID 164778666

IUPAC4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3c(-c4cc(F)c(C(C)C)c[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C23H20FN2O/c1-13(2)18-12-26(5)20(11-19(18)24)22-14(3)6-8-16-17-10-15(25-4)7-9-21(17)27-23(16)22/h6-13H,1-3,5H3/q+1
InChIKeyCRDLUVLFKFSOOB-UHFFFAOYSA-N
MW359.42 g/mol
LogP6.20
Rot. Bonds2

About 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (PubChem CID 164778666) has the molecular formula C23H20FN2O+ and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
PubChem CID164778666
Molecular FormulaC23H20FN2O+
Molecular Weight359.42 g/mol
Exact Mass359.16
IUPAC Name4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3c(-c4cc(F)c(C(C)C)c[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C23H20FN2O/c1-13(2)18-12-26(5)20(11-19(18)24)22-14(3)6-8-16-17-10-15(25-4)7-9-21(17)27-23(16)22/h6-13H,1-3,5H3/q+1
InChIKeyCRDLUVLFKFSOOB-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 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778697
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 164778604
2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 164777966
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 154615347
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464832
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-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 164798168
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164777793

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (CID 164778666) is 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is [C-]#[N+]c1ccc2oc3c(-c4cc(F)c(C(C)C)c[n+]4C)c(C)ccc3c2c1.
What is the InChIKey of 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The InChIKey is CRDLUVLFKFSOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN2O/c1-13(2)18-12-26(5)20(11-19(18)24)22-14(3)6-8-16-17-10-15(25-4)7-9-21(17)27-23(16)22/h6-13H,1-3,5H3/q+1.
What are the key properties of 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-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 4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 164778666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).