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

C32H20F3N3O3S — CID 121338956

IUPAC[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F
InChIInChI=1S/C32H20F3N3O3S/c33-32(34,35)42(39,40)41-26-18-19-28-25(20-26)12-7-13-27(28)21-14-16-24(17-15-21)31-37-29(22-8-3-1-4-9-22)36-30(38-31)23-10-5-2-6-11-23/h1-20H
InChIKeyPBHPHQLQJOGWIM-UHFFFAOYSA-N
MW583.59 g/mol
LogP7.92
Rot. Bonds6

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

[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 121338956) has the molecular formula C32H20F3N3O3S and a molecular weight of 583.59 g/mol. Its IUPAC name is [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID121338956
Molecular FormulaC32H20F3N3O3S
Molecular Weight583.59 g/mol
Exact Mass583.12
IUPAC Name[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F
InChIInChI=1S/C32H20F3N3O3S/c33-32(34,35)42(39,40)41-26-18-19-28-25(20-26)12-7-13-27(28)21-14-16-24(17-15-21)31-37-29(22-8-3-1-4-9-22)36-30(38-31)23-10-5-2-6-11-23/h1-20H
InChIKeyPBHPHQLQJOGWIM-UHFFFAOYSA-N
XLogP7.92
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', '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-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 121338956) is [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F.
What is the InChIKey of [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is PBHPHQLQJOGWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F3N3O3S/c33-32(34,35)42(39,40)41-26-18-19-28-25(20-26)12-7-13-27(28)21-14-16-24(17-15-21)31-37-29(22-8-3-1-4-9-22)36-30(38-31)23-10-5-2-6-11-23/h1-20H.
What are the key properties of [5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 583.59 g/mol, XLogP of 7.92, 6 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-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 121338956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).