[1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite

C34H19F9N4O2S — CID 142621979

About [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite

[1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite (PubChem CID 142621979) has the molecular formula C34H19F9N4O2S and a molecular weight of 718.60 g/mol. Its IUPAC name is [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite.

Molecular Properties

• Compound Name: [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite
• PubChem CID: 142621979
• Molecular Formula: C34H19F9N4O2S
• Molecular Weight: 718.60 g/mol
• Exact Mass: 718.11
• IUPAC Name: [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite
• SMILES: FOC(F)(C(F)(F)SOc1ccc2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2n1)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H19F9N4O2S/c35-31(36,33(38,39)40)32(37,49-43)34(41,42)50-48-26-19-18-21-12-7-13-25(27(21)44-26)20-14-16-24(17-15-20)30-46-28(22-8-3-1-4-9-22)45-29(47-30)23-10-5-2-6-11-23/h1-19H
• InChIKey: NKZFAIGQLMUBKM-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 70.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.60
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite?

The IUPAC name of [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite (CID 142621979) is [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite.

What is the SMILES notation for [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite?

The canonical SMILES for [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite is FOC(F)(C(F)(F)SOc1ccc2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2n1)C(F)(F)C(F)(F)F.

What is the InChIKey of [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite?

The InChIKey is NKZFAIGQLMUBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F9N4O2S/c35-31(36,33(38,39)40)32(37,49-43)34(41,42)50-48-26-19-18-21-12-7-13-25(27(21)44-26)20-14-16-24(17-15-20)30-46-28(22-8-3-1-4-9-22)45-29(47-30)23-10-5-2-6-11-23/h1-19H.

What are the key properties of [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite?

[1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite has a molecular weight of 718.60 g/mol, XLogP of 10.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]oxysulfanyl-1,1,2,3,3,4,4,4-octafluorobutan-2-yl] hypofluorite is sourced from PubChem (CID 142621979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).