[4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

C35H24F13NOS — CID 58383618

About [4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

[4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 58383618) has the molecular formula C35H24F13NOS and a molecular weight of 753.62 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-difluorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

• Compound Name: [4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
• PubChem CID: 58383618
• Molecular Formula: C35H24F13NOS
• Molecular Weight: 753.62 g/mol
• Exact Mass: 753.14
• IUPAC Name: [4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(S(F)(F)(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C35H24F13NOS/c1-2-3-4-5-19-6-11-32(49-18-19)20-7-9-24(26(36)12-20)21-13-28(38)33(29(39)14-21)35(42,43)50-23-8-10-25(27(37)17-23)22-15-30(40)34(31(41)16-22)51(44,45,46,47)48/h6-18H,2-5H2,1H3
• InChIKey: UJNAYOMJMFNIGE-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.62
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-difluorophenyl]-pentafluoro-λ6-sulfane?

The IUPAC name of [4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (CID 58383618) is [4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.

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-difluorophenyl]-pentafluoro-λ6-sulfane?

The canonical SMILES for [4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(S(F)(F)(F)(F)F)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-difluorophenyl]-pentafluoro-λ6-sulfane?

The InChIKey is UJNAYOMJMFNIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F13NOS/c1-2-3-4-5-19-6-11-32(49-18-19)20-7-9-24(26(36)12-20)21-13-28(38)33(29(39)14-21)35(42,43)50-23-8-10-25(27(37)17-23)22-15-30(40)34(31(41)16-22)51(44,45,46,47)48/h6-18H,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-difluorophenyl]-pentafluoro-λ6-sulfane?

[4-[4-[[2,6-difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 753.62 g/mol, XLogP of 13.44, 11 rotatable bonds, 0 hydrogen bond donors, and 2 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-difluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 58383618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).