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

C21H12F3N3S3 — CID 176883446

IUPAC2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine
SMILESFc1ccc(Sc2nc(Sc3ccc(F)cc3)nc(Sc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H12F3N3S3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H
InChIKeyCRHRELAQENHSON-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.74
Rot. Bonds6

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

2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine (PubChem CID 176883446) has the molecular formula C21H12F3N3S3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine
PubChem CID176883446
Molecular FormulaC21H12F3N3S3
Molecular Weight459.54 g/mol
Exact Mass459.01
IUPAC Name2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine
SMILESFc1ccc(Sc2nc(Sc3ccc(F)cc3)nc(Sc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H12F3N3S3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H
InChIKeyCRHRELAQENHSON-UHFFFAOYSA-N
XLogP6.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine (CID 176883446) is 2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine is Fc1ccc(Sc2nc(Sc3ccc(F)cc3)nc(Sc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine?
The InChIKey is CRHRELAQENHSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3S3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H.
What are the key properties of 2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine?
2,4,6-tris[(4-fluorophenyl)sulfanyl]-1,3,5-triazine has a molecular weight of 459.54 g/mol, XLogP of 6.74, 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[(4-fluorophenyl)sulfanyl]-1,3,5-triazine is sourced from PubChem (CID 176883446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).