2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C27H21FNOSe+ — CID 166050981

About 2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166050981) has the molecular formula C27H21FNOSe+ and a molecular weight of 477.45 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166050981
• Molecular Formula: C27H21FNOSe+
• Molecular Weight: 477.45 g/mol
• Exact Mass: 478.10
• IUPAC Name: 2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C1([2H])[Se]C([2H])([2H])c2c(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cccc21
• InChI: InChI=1S/C27H21FNOSe/c1-16-9-10-19-20-11-12-22(28)25(18-7-5-6-17-14-31-15-21(17)18)27(20)30-26(19)24(16)23-8-3-4-13-29(23)2/h3-13H,14-15H2,1-2H3/q+1/i14D2,15D2
• InChIKey: MNPYEWNHWDNLLP-QZPARXMSSA-N
• XLogP: 5.91
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166050981) is 2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1([2H])[Se]C([2H])([2H])c2c(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cccc21.

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

The InChIKey is MNPYEWNHWDNLLP-QZPARXMSSA-N. The full InChI is InChI=1S/C27H21FNOSe/c1-16-9-10-19-20-11-12-22(28)25(18-7-5-6-17-14-31-15-21(17)18)27(20)30-26(19)24(16)23-8-3-4-13-29(23)2/h3-13H,14-15H2,1-2H3/q+1/i14D2,15D2.

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

2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 477.45 g/mol, XLogP of 5.91, 2 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-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166050981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).