2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C27H23FNO2+ — CID 166051006

About 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051006) has the molecular formula C27H23FNO2+ and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051006
• Molecular Formula: C27H23FNO2+
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.17
• IUPAC Name: 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(-c4cc5c(o4)CCCC5)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C27H23FNO2/c1-16-10-11-18-19-12-13-20(28)25(23-15-17-7-3-4-9-22(17)30-23)27(19)31-26(18)24(16)21-8-5-6-14-29(21)2/h5-6,8,10-15H,3-4,7,9H2,1-2H3/q+1
• InChIKey: JTBORWFSEXBBDV-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 30.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051006) is 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc5c(o4)CCCC5)c(F)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is JTBORWFSEXBBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FNO2/c1-16-10-11-18-19-12-13-20(28)25(23-15-17-7-3-4-9-22(17)30-23)27(19)31-26(18)24(16)21-8-5-6-14-29(21)2/h5-6,8,10-15H,3-4,7,9H2,1-2H3/q+1.

What are the key properties of 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 412.48 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).