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

C33H27FNO+ — CID 167365582

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

2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 167365582) has the molecular formula C33H27FNO+ and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 167365582
• Molecular Formula: C33H27FNO+
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.21
• IUPAC Name: 2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccccc1-c1ccc(-c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c(C)c1
• InChI: InChI=1S/C33H27FNO/c1-20-9-5-6-10-24(20)23-13-15-25(22(3)19-23)31-28(34)17-16-27-26-14-12-21(2)30(32(26)36-33(27)31)29-11-7-8-18-35(29)4/h5-19H,1-4H3/q+1
• InChIKey: ZJDXNFIHXNMRFU-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	8.48
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-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 167365582) is 2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccccc1-c1ccc(-c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c(C)c1.

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

The InChIKey is ZJDXNFIHXNMRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FNO/c1-20-9-5-6-10-24(20)23-13-15-25(22(3)19-23)31-28(34)17-16-27-26-14-12-21(2)30(32(26)36-33(27)31)29-11-7-8-18-35(29)4/h5-19H,1-4H3/q+1.

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

2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 472.58 g/mol, XLogP of 8.48, 3 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-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 167365582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).