6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine

C29H19FN3O2+ — CID 164849501

About 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine

6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 164849501) has the molecular formula C29H19FN3O2+ and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 164849501
• Molecular Formula: C29H19FN3O2+
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.15
• IUPAC Name: 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3c(-c4ccc5oc6ncccc6c5c4)c(F)ccc32)c1-c1ccnc[n+]1C
• InChI: InChI=1S/C29H19FN3O2/c1-16-5-7-18-19-8-9-22(30)26(28(19)35-27(18)25(16)23-11-13-31-15-33(23)2)17-6-10-24-21(14-17)20-4-3-12-32-29(20)34-24/h3-15H,1-2H3/q+1
• InChIKey: FQWAMRSITKCPIQ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 55.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine (CID 164849501) is 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3c(-c4ccc5oc6ncccc6c5c4)c(F)ccc32)c1-c1ccnc[n+]1C.

What is the InChIKey of 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is FQWAMRSITKCPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19FN3O2/c1-16-5-7-18-19-8-9-22(30)26(28(19)35-27(18)25(16)23-11-13-31-15-33(23)2)17-6-10-24-21(14-17)20-4-3-12-32-29(20)34-24/h3-15H,1-2H3/q+1.

What are the key properties of 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine?

6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 460.49 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 164849501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).