4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile

C36H24F8N2O — CID 58383580

About 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile

4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile (PubChem CID 58383580) has the molecular formula C36H24F8N2O and a molecular weight of 652.59 g/mol. Its IUPAC name is 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
• PubChem CID: 58383580
• Molecular Formula: C36H24F8N2O
• Molecular Weight: 652.59 g/mol
• Exact Mass: 652.18
• IUPAC Name: 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C36H24F8N2O/c1-2-3-4-5-20-6-11-34(46-19-20)21-7-9-25(28(37)12-21)23-15-32(41)35(33(42)16-23)36(43,44)47-24-8-10-26(31(40)17-24)22-13-29(38)27(18-45)30(39)14-22/h6-17,19H,2-5H2,1H3
• InChIKey: RHFFEIACXHRRBV-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.59
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile (CID 58383580) is 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?

The InChIKey is RHFFEIACXHRRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F8N2O/c1-2-3-4-5-20-6-11-34(46-19-20)21-7-9-25(28(37)12-21)23-15-32(41)35(33(42)16-23)36(43,44)47-24-8-10-26(31(40)17-24)22-13-29(38)27(18-45)30(39)14-22/h6-17,19H,2-5H2,1H3.

What are the key properties of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?

4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile has a molecular weight of 652.59 g/mol, XLogP of 10.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 58383580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).