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

C35H20F9N3O3S — CID 121402367

IUPAC[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H20F9N3O3S/c36-32(37,34(40,41)42)33(38,39)35(43,44)51(48,49)50-28-16-8-14-26-25(13-7-15-27(26)28)21-17-19-24(20-18-21)31-46-29(22-9-3-1-4-10-22)45-30(47-31)23-11-5-2-6-12-23/h1-20H
InChIKeyODTDWBNBLUGBMI-UHFFFAOYSA-N
MW733.61 g/mol
LogP9.83
Rot. Bonds9

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

[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 121402367) has the molecular formula C35H20F9N3O3S and a molecular weight of 733.61 g/mol. Its IUPAC name is [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID121402367
Molecular FormulaC35H20F9N3O3S
Molecular Weight733.61 g/mol
Exact Mass733.11
IUPAC Name[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H20F9N3O3S/c36-32(37,34(40,41)42)33(38,39)35(43,44)51(48,49)50-28-16-8-14-26-25(13-7-15-27(26)28)21-17-19-24(20-18-21)31-46-29(22-9-3-1-4-10-22)45-30(47-31)23-11-5-2-6-12-23/h1-20H
InChIKeyODTDWBNBLUGBMI-UHFFFAOYSA-N
XLogP9.83
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.61
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 121402367) is [5-[4-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cccc2c(-c3ccc(-c4nc(-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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ODTDWBNBLUGBMI-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)50-28-16-8-14-26-25(13-7-15-27(26)28)21-17-19-24(20-18-21)31-46-29(22-9-3-1-4-10-22)45-30(47-31)23-11-5-2-6-12-23/h1-20H.
What are the key properties of [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 121402367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).