2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium

C29H21FNOS+ — CID 164850003

About 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium

2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium (PubChem CID 164850003) has the molecular formula C29H21FNOS+ and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium
• PubChem CID: 164850003
• Molecular Formula: C29H21FNOS+
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.13
• IUPAC Name: 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium
• SMILES: Cc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1scc[n+]1C
• InChI: InChI=1S/C29H21FNOS/c1-18-11-12-22-23-13-14-24(30)26(21-10-6-9-20(17-21)19-7-4-3-5-8-19)28(23)32-27(22)25(18)29-31(2)15-16-33-29/h3-17H,1-2H3/q+1
• InChIKey: DENFUSCQMXOWBJ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	7.92
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-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium (CID 164850003) is 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium.

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

The canonical SMILES for 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium is Cc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1scc[n+]1C.

What is the InChIKey of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium?

The InChIKey is DENFUSCQMXOWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FNOS/c1-18-11-12-22-23-13-14-24(30)26(21-10-6-9-20(17-21)19-7-4-3-5-8-19)28(23)32-27(22)25(18)29-31(2)15-16-33-29/h3-17H,1-2H3/q+1.

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

2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium has a molecular weight of 450.56 g/mol, XLogP of 7.92, 3 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-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 164850003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).