2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C30H27FNO+ — CID 166051656

About 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051656) has the molecular formula C30H27FNO+ and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051656
• Molecular Formula: C30H27FNO+
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.21
• IUPAC Name: 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1cc2c(c(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c1)CCCC2
• InChI: InChI=1S/C30H27FNO/c1-18-16-20-8-4-5-9-21(20)24(17-18)28-25(31)14-13-23-22-12-11-19(2)27(29(22)33-30(23)28)26-10-6-7-15-32(26)3/h6-7,10-17H,4-5,8-9H2,1-3H3/q+1
• InChIKey: NTGLNDPANNIJNU-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	7.38
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-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051656) is 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1cc2c(c(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c1)CCCC2.

What is the InChIKey of 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is NTGLNDPANNIJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FNO/c1-18-16-20-8-4-5-9-21(20)24(17-18)28-25(31)14-13-23-22-12-11-19(2)27(29(22)33-30(23)28)26-10-6-7-15-32(26)3/h6-7,10-17H,4-5,8-9H2,1-3H3/q+1.

What are the key properties of 2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[7-fluoro-3-methyl-6-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 436.55 g/mol, XLogP of 7.38, 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-(3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).