2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate

C20H25F3O4S — CID 12656018

IUPAC2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)[o+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H25O.CHF3O3S/c1-18(2,3)16-12-15(14-10-8-7-9-11-14)13-17(20-16)19(4,5)6;2-1(3,4)8(5,6)7/h7-13H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyZIKNRSIIRVICKZ-UHFFFAOYSA-M
MW418.48 g/mol
LogP5.87
Rot. Bonds1

About 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate

2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate (PubChem CID 12656018) has the molecular formula C20H25F3O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate
PubChem CID12656018
Molecular FormulaC20H25F3O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)[o+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H25O.CHF3O3S/c1-18(2,3)16-12-15(14-10-8-7-9-11-14)13-17(20-16)19(4,5)6;2-1(3,4)8(5,6)7/h7-13H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyZIKNRSIIRVICKZ-UHFFFAOYSA-M
XLogP5.87
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.87
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-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate?
The IUPAC name of 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate (CID 12656018) is 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate is CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)[o+]1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate?
The InChIKey is ZIKNRSIIRVICKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25O.CHF3O3S/c1-18(2,3)16-12-15(14-10-8-7-9-11-14)13-17(20-16)19(4,5)6;2-1(3,4)8(5,6)7/h7-13H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate?
2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate has a molecular weight of 418.48 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-phenylpyrylium;trifluoromethanesulfonate is sourced from PubChem (CID 12656018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).