2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate

C23H23F3O4S — CID 18402137

IUPAC2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(C)cc2C)[o+]c(-c2ccc(C)cc2C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H23O.CHF3O3S/c1-14-6-8-19(17(4)10-14)21-12-16(3)13-22(23-21)20-9-7-15(2)11-18(20)5;2-1(3,4)8(5,6)7/h6-13H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyGDKIJRJKDMZFFB-UHFFFAOYSA-M
MW452.49 g/mol
LogP6.49
Rot. Bonds2

About 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate

2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate (PubChem CID 18402137) has the molecular formula C23H23F3O4S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate
PubChem CID18402137
Molecular FormulaC23H23F3O4S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Name2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(C)cc2C)[o+]c(-c2ccc(C)cc2C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H23O.CHF3O3S/c1-14-6-8-19(17(4)10-14)21-12-16(3)13-22(23-21)20-9-7-15(2)11-18(20)5;2-1(3,4)8(5,6)7/h6-13H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyGDKIJRJKDMZFFB-UHFFFAOYSA-M
XLogP6.49
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate?
The IUPAC name of 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate (CID 18402137) is 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate is Cc1cc(-c2ccc(C)cc2C)[o+]c(-c2ccc(C)cc2C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate?
The InChIKey is GDKIJRJKDMZFFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23O.CHF3O3S/c1-14-6-8-19(17(4)10-14)21-12-16(3)13-22(23-21)20-9-7-15(2)11-18(20)5;2-1(3,4)8(5,6)7/h6-13H,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate?
2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate has a molecular weight of 452.49 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate is sourced from PubChem (CID 18402137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).