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

C29H16F6 — CID 139859605

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

6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139859605) has the molecular formula C29H16F6 and a molecular weight of 478.44 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• PubChem CID: 139859605
• Molecular Formula: C29H16F6
• Molecular Weight: 478.44 g/mol
• Exact Mass: 478.12
• IUPAC Name: 6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• SMILES: CCCc1cc(F)c(C#Cc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H16F6/c1-2-3-18-11-24(30)23(25(31)12-18)9-6-19-13-26(32)22(27(33)14-19)8-5-17-4-7-20-15-28(34)29(35)16-21(20)10-17/h4,7,10-16H,2-3H2,1H3
• InChIKey: DKXBAKILQULXHH-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.44
LogP ≤ 5	7.43
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-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (CID 139859605) is 6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

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

The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is CCCc1cc(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-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The InChIKey is DKXBAKILQULXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6/c1-2-3-18-11-24(30)23(25(31)12-18)9-6-19-13-26(32)22(27(33)14-19)8-5-17-4-7-20-15-28(34)29(35)16-21(20)10-17/h4,7,10-16H,2-3H2,1H3.

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

6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 478.44 g/mol, XLogP of 7.43, 2 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-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139859605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).