2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine

C21H3F12N3S3 — CID 139202089

IUPAC2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine
SMILESFc1cc(F)c(F)c(Sc2nc(Sc3c(F)c(F)cc(F)c3F)nc(Sc3c(F)c(F)cc(F)c3F)n2)c1F
InChIInChI=1S/C21H3F12N3S3/c22-4-1-5(23)11(29)16(10(4)28)37-19-34-20(38-17-12(30)6(24)2-7(25)13(17)31)36-21(35-19)39-18-14(32)8(26)3-9(27)15(18)33/h1-3H
InChIKeyWIOUCVABUGQBHG-UHFFFAOYSA-N
MW621.45 g/mol
LogP7.99
Rot. Bonds6

About 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine

2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine (PubChem CID 139202089) has the molecular formula C21H3F12N3S3 and a molecular weight of 621.45 g/mol. Its IUPAC name is 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine
PubChem CID139202089
Molecular FormulaC21H3F12N3S3
Molecular Weight621.45 g/mol
Exact Mass620.93
IUPAC Name2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine
SMILESFc1cc(F)c(F)c(Sc2nc(Sc3c(F)c(F)cc(F)c3F)nc(Sc3c(F)c(F)cc(F)c3F)n2)c1F
InChIInChI=1S/C21H3F12N3S3/c22-4-1-5(23)11(29)16(10(4)28)37-19-34-20(38-17-12(30)6(24)2-7(25)13(17)31)36-21(35-19)39-18-14(32)8(26)3-9(27)15(18)33/h1-3H
InChIKeyWIOUCVABUGQBHG-UHFFFAOYSA-N
XLogP7.99
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.45
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine (CID 139202089) is 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine is Fc1cc(F)c(F)c(Sc2nc(Sc3c(F)c(F)cc(F)c3F)nc(Sc3c(F)c(F)cc(F)c3F)n2)c1F.
What is the InChIKey of 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine?
The InChIKey is WIOUCVABUGQBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H3F12N3S3/c22-4-1-5(23)11(29)16(10(4)28)37-19-34-20(38-17-12(30)6(24)2-7(25)13(17)31)36-21(35-19)39-18-14(32)8(26)3-9(27)15(18)33/h1-3H.
What are the key properties of 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine?
2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine has a molecular weight of 621.45 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[(2,3,5,6-tetrafluorophenyl)sulfanyl]-1,3,5-triazine is sourced from PubChem (CID 139202089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).