6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene

C31H23F7 — CID 139847325

About 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene

6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 139847325) has the molecular formula C31H23F7 and a molecular weight of 528.51 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
• PubChem CID: 139847325
• Molecular Formula: C31H23F7
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.17
• IUPAC Name: 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
• SMILES: CCCCCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C31H23F7/c1-2-3-4-5-6-7-18-8-10-22(24(32)13-18)20-15-25(33)23(26(34)16-20)11-9-19-12-21-17-28(36)30(37)31(38)29(21)27(35)14-19/h8,10,12-17H,2-7H2,1H3
• InChIKey: NNIMFELCHDHMJN-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?

The IUPAC name of 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene (CID 139847325) is 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene.

What is the SMILES notation for 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?

The canonical SMILES for 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene is CCCCCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?

The InChIKey is NNIMFELCHDHMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F7/c1-2-3-4-5-6-7-18-8-10-22(24(32)13-18)20-15-25(33)23(26(34)16-20)11-9-19-12-21-17-28(36)30(37)31(38)29(21)27(35)14-19/h8,10,12-17H,2-7H2,1H3.

What are the key properties of 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?

6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 528.51 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 139847325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).