2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium

C38H29FNO+ — CID 164849243

About 2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium

2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium (PubChem CID 164849243) has the molecular formula C38H29FNO+ and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
• PubChem CID: 164849243
• Molecular Formula: C38H29FNO+
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
• SMILES: Cc1ccccc1-c1ccc(-c2c(F)ccc3c2oc2c(-c4ccc(-c5ccccc5)c[n+]4C)c(C)ccc23)cc1
• InChI: InChI=1S/C38H29FNO/c1-24-9-7-8-12-30(24)27-14-16-28(17-15-27)36-33(39)21-20-32-31-19-13-25(2)35(37(31)41-38(32)36)34-22-18-29(23-40(34)3)26-10-5-4-6-11-26/h4-23H,1-3H3/q+1
• InChIKey: OHPBZDYAOAGORP-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	9.83
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-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium (CID 164849243) is 2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium.

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

The canonical SMILES for 2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium is Cc1ccccc1-c1ccc(-c2c(F)ccc3c2oc2c(-c4ccc(-c5ccccc5)c[n+]4C)c(C)ccc23)cc1.

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

The InChIKey is OHPBZDYAOAGORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FNO/c1-24-9-7-8-12-30(24)27-14-16-28(17-15-27)36-33(39)21-20-32-31-19-13-25(2)35(37(31)41-38(32)36)34-22-18-29(23-40(34)3)26-10-5-4-6-11-26/h4-23H,1-3H3/q+1.

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

2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium has a molecular weight of 534.65 g/mol, XLogP of 9.83, 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-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium is sourced from PubChem (CID 164849243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).