[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C35H20F9N3O3S — CID 121402366

IUPAC[7-[4-(4,6-diphenyl-1,3,5-triazin-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)nc(-c5ccccc5)n4)cc3)cc2c1)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)50-28-18-17-22-13-16-26(19-27(22)20-28)21-11-14-25(15-12-21)31-46-29(23-7-3-1-4-8-23)45-30(47-31)24-9-5-2-6-10-24/h1-20H
InChIKeyNQGWGVVWEQJUIJ-UHFFFAOYSA-N
MW733.61 g/mol
LogP9.83
Rot. Bonds9

About [7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 121402366) has the molecular formula C35H20F9N3O3S and a molecular weight of 733.61 g/mol. Its IUPAC name is [7-[4-(4,6-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID121402366
Molecular FormulaC35H20F9N3O3S
Molecular Weight733.61 g/mol
Exact Mass733.11
IUPAC Name[7-[4-(4,6-diphenyl-1,3,5-triazin-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)nc(-c5ccccc5)n4)cc3)cc2c1)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)50-28-18-17-22-13-16-26(19-27(22)20-28)21-11-14-25(15-12-21)31-46-29(23-7-3-1-4-8-23)45-30(47-31)24-9-5-2-6-10-24/h1-20H
InChIKeyNQGWGVVWEQJUIJ-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'}

Analyze [7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

CID 88599
CID 88599
CID 135755458
CID 135755458
CID 121257975
CID 121257975
CID 121258042
CID 121258042
CID 121258089
CID 121258089
CID 121338956
CID 121338956
CID 121402367
CID 121402367
CID 121402369
CID 121402369
CID 121402373
CID 121402373
CID 121402374
CID 121402374
CID 121402375
CID 121402375
CID 121402376
CID 121402376

Frequently Asked Questions

What is the IUPAC name of [7-[4-(4,6-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 121402366) is [7-[4-(4,6-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-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-diphenyl-1,3,5-triazin-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)nc(-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-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is NQGWGVVWEQJUIJ-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)50-28-18-17-22-13-16-26(19-27(22)20-28)21-11-14-25(15-12-21)31-46-29(23-7-3-1-4-8-23)45-30(47-31)24-9-5-2-6-10-24/h1-20H.
What are the key properties of [7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-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 [7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 121402366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).