[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C34H19F9N4O3S — CID 142622058

About [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142622058) has the molecular formula C34H19F9N4O3S and a molecular weight of 734.60 g/mol. Its IUPAC name is [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 142622058
• Molecular Formula: C34H19F9N4O3S
• Molecular Weight: 734.60 g/mol
• Exact Mass: 734.10
• IUPAC Name: [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(Oc1ccc2ncccc2c1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H19F9N4O3S/c35-31(36,33(39,40)41)32(37,38)34(42,43)51(48,49)50-26-17-16-25-24(15-8-18-44-25)27(26)22-13-7-14-23(19-22)30-46-28(20-9-3-1-4-10-20)45-29(47-30)21-11-5-2-6-12-21/h1-19H
• InChIKey: LANKKEYPPHIJAP-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 94.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.60
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142622058) is [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

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

The canonical SMILES for [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc2ncccc2c1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is LANKKEYPPHIJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F9N4O3S/c35-31(36,33(39,40)41)32(37,38)34(42,43)51(48,49)50-26-17-16-25-24(15-8-18-44-25)27(26)22-13-7-14-23(19-22)30-46-28(20-9-3-1-4-10-20)45-29(47-30)21-11-5-2-6-12-21/h1-19H.

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

[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 734.60 g/mol, XLogP of 9.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-6-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142622058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).