[5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C35H20F9N3O3S — CID 142622033

About [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142622033) has the molecular formula C35H20F9N3O3S and a molecular weight of 733.61 g/mol. Its IUPAC name is [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 142622033
• Molecular Formula: C35H20F9N3O3S
• Molecular Weight: 733.61 g/mol
• Exact Mass: 733.11
• IUPAC Name: [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(Oc1cc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c2cccnc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C35H20F9N3O3S/c36-32(37,34(40,41)42)33(38,39)35(43,44)51(48,49)50-25-18-27(26-15-8-16-45-30(26)19-25)23-13-7-14-24(17-23)31-46-28(21-9-3-1-4-10-21)20-29(47-31)22-11-5-2-6-12-22/h1-20H
• InChIKey: OBNOOXQVDXHNJG-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 82.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.61
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142622033) is [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c2cccnc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is OBNOOXQVDXHNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F9N3O3S/c36-32(37,34(40,41)42)33(38,39)35(43,44)51(48,49)50-25-18-27(26-15-8-16-45-30(26)19-25)23-13-7-14-24(17-23)31-46-28(21-9-3-1-4-10-21)20-29(47-31)22-11-5-2-6-12-22/h1-20H.

What are the key properties of [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 733.61 g/mol, XLogP of 9.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]quinolin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142622033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).