[4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

C35H23F11OS — CID 134375919

About [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

[4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 134375919) has the molecular formula C35H23F11OS and a molecular weight of 700.61 g/mol. Its IUPAC name is [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

• Compound Name: [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
• PubChem CID: 134375919
• Molecular Formula: C35H23F11OS
• Molecular Weight: 700.61 g/mol
• Exact Mass: 700.13
• IUPAC Name: [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
• SMILES: CCCCOc1ccc(-c2cc(F)c3c(F)c(-c4cc(C)c(C#Cc5cc(F)c(S(F)(F)(F)(F)F)c(F)c5)c(F)c4)c(F)cc3c2)cc1
• InChI: InChI=1S/C35H23F11OS/c1-3-4-11-47-25-8-6-21(7-9-25)22-15-24-18-29(38)32(34(41)33(24)28(37)16-22)23-12-19(2)26(27(36)17-23)10-5-20-13-30(39)35(31(40)14-20)48(42,43,44,45)46/h6-9,12-18H,3-4,11H2,1-2H3
• InChIKey: YBDAEEUZVJYSDB-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.61
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?

The IUPAC name of [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (CID 134375919) is [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.

What is the SMILES notation for [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?

The canonical SMILES for [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is CCCCOc1ccc(-c2cc(F)c3c(F)c(-c4cc(C)c(C#Cc5cc(F)c(S(F)(F)(F)(F)F)c(F)c5)c(F)c4)c(F)cc3c2)cc1.

What is the InChIKey of [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?

The InChIKey is YBDAEEUZVJYSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F11OS/c1-3-4-11-47-25-8-6-21(7-9-25)22-15-24-18-29(38)32(34(41)33(24)28(37)16-22)23-12-19(2)26(27(36)17-23)10-5-20-13-30(39)35(31(40)14-20)48(42,43,44,45)46/h6-9,12-18H,3-4,11H2,1-2H3.

What are the key properties of [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?

[4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 700.61 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 134375919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).