6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

C27H12F6 — CID 139857546

About 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139857546) has the molecular formula C27H12F6 and a molecular weight of 450.38 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• PubChem CID: 139857546
• Molecular Formula: C27H12F6
• Molecular Weight: 450.38 g/mol
• Exact Mass: 450.08
• IUPAC Name: 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• SMILES: Cc1cc(F)c(C#Cc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C27H12F6/c1-15-8-22(28)20(23(29)9-15)7-4-17-11-24(30)21(25(31)12-17)6-3-16-2-5-18-13-26(32)27(33)14-19(18)10-16/h2,5,8-14H,1H3
• InChIKey: YLFADYWTWSCUPA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 0.00 Ų
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.38
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (CID 139857546) is 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is Cc1cc(F)c(C#Cc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The InChIKey is YLFADYWTWSCUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F6/c1-15-8-22(28)20(23(29)9-15)7-4-17-11-24(30)21(25(31)12-17)6-3-16-2-5-18-13-26(32)27(33)14-19(18)10-16/h2,5,8-14H,1H3.

What are the key properties of 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 450.38 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139857546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).