[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

C35H20F9N3O3S — CID 121402381

IUPAC[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
SMILESO=S(=O)(Oc1cccc2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc12)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)50-28-13-7-12-26-20-25(18-19-27(26)28)21-14-16-24(17-15-21)31-46-29(22-8-3-1-4-9-22)45-30(47-31)23-10-5-2-6-11-23/h1-20H
InChIKeyYQRDEZGTNHQRQB-UHFFFAOYSA-N
MW733.61 g/mol
LogP9.83
Rot. Bonds9

About [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

[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 (PubChem CID 121402381) has the molecular formula C35H20F9N3O3S and a molecular weight of 733.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID121402381
Molecular FormulaC35H20F9N3O3S
Molecular Weight733.61 g/mol
Exact Mass733.11
IUPAC Name[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
SMILESO=S(=O)(Oc1cccc2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc12)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)50-28-13-7-12-26-20-25(18-19-27(26)28)21-14-16-24(17-15-21)31-46-29(22-8-3-1-4-9-22)45-30(47-31)23-10-5-2-6-11-23/h1-20H
InChIKeyYQRDEZGTNHQRQB-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 [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 with MolForge

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Related Compounds

(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 137392010
[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
[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 50942709
[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-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598227
2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171598299
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
CID 167591482
2,4-bis[4-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 166571194
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
4-[3-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 121338959
2-(6-naphthalen-2-ylnaphthalen-2-yl)-4-(3-naphthalen-2-ylphenyl)-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076693
2-tert-butyl-4-phenyl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 168803765

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(Oc1cccc2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is YQRDEZGTNHQRQB-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)50-28-13-7-12-26-20-25(18-19-27(26)28)21-14-16-24(17-15-21)31-46-29(22-8-3-1-4-9-22)45-30(47-31)23-10-5-2-6-11-23/h1-20H.
What are the key properties of [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?
[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 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 [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 is sourced from PubChem (CID 121402381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).