2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium

C33H33FNS+ — CID 166052138

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

2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium (PubChem CID 166052138) has the molecular formula C33H33FNS+ and a molecular weight of 494.70 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166052138
• Molecular Formula: C33H33FNS+
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(sc3c(-c4ccc5c(c4)C(C)(C)CCC5(C)C)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C33H33FNS/c1-20-10-12-22-23-13-15-26(34)29(31(23)36-30(22)28(20)27-9-7-8-18-35(27)6)21-11-14-24-25(19-21)33(4,5)17-16-32(24,2)3/h7-15,18-19H,16-17H2,1-6H3/q+1
• InChIKey: KBZZABNCIYJEBH-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	9.01
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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium (CID 166052138) is 2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(sc3c(-c4ccc5c(c4)C(C)(C)CCC5(C)C)c(F)ccc32)c1-c1cccc[n+]1C.

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

The InChIKey is KBZZABNCIYJEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FNS/c1-20-10-12-22-23-13-15-26(34)29(31(23)36-30(22)28(20)27-9-7-8-18-35(27)6)21-11-14-24-25(19-21)33(4,5)17-16-32(24,2)3/h7-15,18-19H,16-17H2,1-6H3/q+1.

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

2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium has a molecular weight of 494.70 g/mol, XLogP of 9.01, 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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166052138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).