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

C36H21F9N2O3S — CID 121402375

IUPAC[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H21F9N2O3S/c37-33(38,35(41,42)43)34(39,40)36(44,45)51(48,49)50-29-18-17-23-13-16-27(19-28(23)20-29)22-11-14-26(15-12-22)32-46-30(24-7-3-1-4-8-24)21-31(47-32)25-9-5-2-6-10-25/h1-21H
InChIKeyCHTJUPTVBQTUSY-UHFFFAOYSA-N
MW732.62 g/mol
LogP10.43
Rot. Bonds9

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

[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 121402375) has the molecular formula C36H21F9N2O3S and a molecular weight of 732.62 g/mol. Its IUPAC name is [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID121402375
Molecular FormulaC36H21F9N2O3S
Molecular Weight732.62 g/mol
Exact Mass732.11
IUPAC Name[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H21F9N2O3S/c37-33(38,35(41,42)43)34(39,40)36(44,45)51(48,49)50-29-18-17-23-13-16-27(19-28(23)20-29)22-11-14-26(15-12-22)32-46-30(24-7-3-1-4-8-24)21-31(47-32)25-9-5-2-6-10-25/h1-21H
InChIKeyCHTJUPTVBQTUSY-UHFFFAOYSA-N
XLogP10.43
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.62
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 121402375) is [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CHTJUPTVBQTUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21F9N2O3S/c37-33(38,35(41,42)43)34(39,40)36(44,45)51(48,49)50-29-18-17-23-13-16-27(19-28(23)20-29)22-11-14-26(15-12-22)32-46-30(24-7-3-1-4-8-24)21-31(47-32)25-9-5-2-6-10-25/h1-21H.
What are the key properties of [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 732.62 g/mol, XLogP of 10.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 121402375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).