[1-[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 138600824

IUPAC[1-[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)(Oc1ccc2ccccc2c1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)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)50-27-20-19-21-9-7-8-14-26(21)28(27)22-15-17-25(18-16-22)31-46-29(23-10-3-1-4-11-23)45-30(47-31)24-12-5-2-6-13-24/h1-20H
InChIKeyJBLUOXJGHHEURP-UHFFFAOYSA-N
MW733.61 g/mol
LogP9.83
Rot. Bonds9

About [1-[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

[1-[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 138600824) has the molecular formula C35H20F9N3O3S and a molecular weight of 733.61 g/mol. Its IUPAC name is [1-[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[1-[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 CID138600824
Molecular FormulaC35H20F9N3O3S
Molecular Weight733.61 g/mol
Exact Mass733.11
IUPAC Name[1-[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)(Oc1ccc2ccccc2c1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)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)50-27-20-19-21-9-7-8-14-26(21)28(27)22-15-17-25(18-16-22)31-46-29(23-10-3-1-4-11-23)45-30(47-31)24-12-5-2-6-13-24/h1-20H
InChIKeyJBLUOXJGHHEURP-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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Related Compounds

[6-[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 121402381
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 137392010
[2-tert-butyl-4,5-diphenyl-6-(trifluoromethyl)-3-pyridinyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 46178132
[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 71519997
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139576857
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
[naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87557411
2,4-diphenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 155105161
[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 101384021
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509

Frequently Asked Questions

What is the IUPAC name of [1-[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 [1-[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 138600824) is [1-[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 [1-[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 [1-[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)(Oc1ccc2ccccc2c1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-[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 JBLUOXJGHHEURP-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)50-27-20-19-21-9-7-8-14-26(21)28(27)22-15-17-25(18-16-22)31-46-29(23-10-3-1-4-11-23)45-30(47-31)24-12-5-2-6-13-24/h1-20H.
What are the key properties of [1-[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?
[1-[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 [1-[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 138600824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).