2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium

C36H33FNO+ — CID 166038269

About 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium

2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium (PubChem CID 166038269) has the molecular formula C36H33FNO+ and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
• PubChem CID: 166038269
• Molecular Formula: C36H33FNO+
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.25
• IUPAC Name: 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C(C)(C)c5ccccc5)cc4)c(F)ccc23)[n+](C)cc1C
• InChI: InChI=1S/C36H33FNO/c1-22-12-17-28-29-18-19-30(37)33(25-13-15-27(16-14-25)36(4,5)26-10-8-7-9-11-26)35(29)39-34(28)32(22)31-20-23(2)24(3)21-38(31)6/h7-21H,1-6H3/q+1
• InChIKey: VHXAWLZSSQBKTC-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium (CID 166038269) is 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium.

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

The canonical SMILES for 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C(C)(C)c5ccccc5)cc4)c(F)ccc23)[n+](C)cc1C.

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

The InChIKey is VHXAWLZSSQBKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FNO/c1-22-12-17-28-29-18-19-30(37)33(25-13-15-27(16-14-25)36(4,5)26-10-8-7-9-11-26)35(29)39-34(28)32(22)31-20-23(2)24(3)21-38(31)6/h7-21H,1-6H3/q+1.

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

2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium has a molecular weight of 514.66 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 166038269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).