2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium

C120H84F6N12O6+6 — CID 158118980

About 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium

2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium (PubChem CID 158118980) has the molecular formula C120H84F6N12O6+6 and a molecular weight of 1904.06 g/mol. Its IUPAC name is 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium
• PubChem CID: 158118980
• Molecular Formula: C120H84F6N12O6+6
• Molecular Weight: 1904.06 g/mol
• Exact Mass: 1902.65
• IUPAC Name: 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium
• SMILES: [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2oc3cccc(F)c3c12.[C-]#[N+]c1cc(F)c2c(c1)oc1cc(C)c(-c3cccc[n+]3C)cc12.[C-]#[N+]c1cc(F)c2c(c1)oc1ccc(C)c(-c3cccc[n+]3C)c12.[C-]#[N+]c1ccc(F)c2c1oc1ccc(C)c(-c3cccc[n+]3C)c12.[C-]#[N+]c1ccc2oc3cc(C)c(-c4cccc[n+]4C)cc3c2c1F.[C-]#[N+]c1ccc2oc3ccc(C)c(-c4cccc[n+]4C)c3c2c1F
• InChI: InChI=1S/6C20H14FN2O/c1-12-11-16-19(18-13(21)7-6-9-15(18)24-16)20(22-2)17(12)14-8-4-5-10-23(14)3;1-12-7-10-16-19(17(12)15-6-4-5-11-23(15)3)18-13(21)8-9-14(22-2)20(18)24-16;1-12-7-9-15-18(17(12)14-6-4-5-11-23(14)3)19-16(24-15)10-8-13(22-2)20(19)21;1-12-10-18-14(11-13(12)16-6-4-5-9-23(16)3)19-17(24-18)8-7-15(22-2)20(19)21;1-12-7-8-16-20(18(12)15-6-4-5-9-23(15)3)19-14(21)10-13(22-2)11-17(19)24-16;1-12-8-18-15(11-14(12)17-6-4-5-7-23(17)3)20-16(21)9-13(22-2)10-19(20)24-18/h6*4-11H,1,3H3/q6*+1
• InChIKey: GMAKPUCHUWUBIW-UHFFFAOYSA-N
• XLogP: 30.45
• TPSA: 128.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1904.06
LogP ≤ 5	30.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium?

The IUPAC name of 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium (CID 158118980) is 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium.

What is the SMILES notation for 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium?

The canonical SMILES for 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2oc3cccc(F)c3c12.[C-]#[N+]c1cc(F)c2c(c1)oc1cc(C)c(-c3cccc[n+]3C)cc12.[C-]#[N+]c1cc(F)c2c(c1)oc1ccc(C)c(-c3cccc[n+]3C)c12.[C-]#[N+]c1ccc(F)c2c1oc1ccc(C)c(-c3cccc[n+]3C)c12.[C-]#[N+]c1ccc2oc3cc(C)c(-c4cccc[n+]4C)cc3c2c1F.[C-]#[N+]c1ccc2oc3ccc(C)c(-c4cccc[n+]4C)c3c2c1F.

What is the InChIKey of 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium?

The InChIKey is GMAKPUCHUWUBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/6C20H14FN2O/c1-12-11-16-19(18-13(21)7-6-9-15(18)24-16)20(22-2)17(12)14-8-4-5-10-23(14)3;1-12-7-10-16-19(17(12)15-6-4-5-11-23(15)3)18-13(21)8-9-14(22-2)20(18)24-16;1-12-7-9-15-18(17(12)14-6-4-5-11-23(14)3)19-16(24-15)10-8-13(22-2)20(19)21;1-12-10-18-14(11-13(12)16-6-4-5-9-23(16)3)19-17(24-18)8-7-15(22-2)20(19)21;1-12-7-8-16-20(18(12)15-6-4-5-9-23(15)3)19-14(21)10-13(22-2)11-17(19)24-16;1-12-8-18-15(11-14(12)17-6-4-5-7-23(17)3)20-16(21)9-13(22-2)10-19(20)24-18/h6*4-11H,1,3H3/q6*+1.

What are the key properties of 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium?

2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium has a molecular weight of 1904.06 g/mol, XLogP of 30.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 158118980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).