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

C36H21F9N2O3S — CID 121402374

IUPAC[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc12)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)50-31-16-8-14-27-26(13-7-15-28(27)31)22-17-19-24(20-18-22)30-21-29(23-9-3-1-4-10-23)46-32(47-30)25-11-5-2-6-12-25/h1-21H
InChIKeyNGZSNJLPPXPTGK-UHFFFAOYSA-N
MW732.62 g/mol
LogP10.43
Rot. Bonds9

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

[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 121402374) has the molecular formula C36H21F9N2O3S and a molecular weight of 732.62 g/mol. Its IUPAC name is [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID121402374
Molecular FormulaC36H21F9N2O3S
Molecular Weight732.62 g/mol
Exact Mass732.11
IUPAC Name[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc12)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)50-31-16-8-14-27-26(13-7-15-28(27)31)22-17-19-24(20-18-22)30-21-29(23-9-3-1-4-10-23)46-32(47-30)25-11-5-2-6-12-25/h1-21H
InChIKeyNGZSNJLPPXPTGK-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 [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 121402374) is [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cccc2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is NGZSNJLPPXPTGK-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)50-31-16-8-14-27-26(13-7-15-28(27)31)22-17-19-24(20-18-22)30-21-29(23-9-3-1-4-10-23)46-32(47-30)25-11-5-2-6-12-25/h1-21H.
What are the key properties of [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-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 [5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 121402374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).