2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate

C26H21F3O6S — CID 44888171

IUPAC2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[o+]2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H21O3.CHF3O3S/c1-26-22-12-8-19(9-13-22)24-16-21(18-6-4-3-5-7-18)17-25(28-24)20-10-14-23(27-2)15-11-20;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHZFGOGIQVNASOC-UHFFFAOYSA-M
MW518.51 g/mol
LogP6.63
Rot. Bonds5

About 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate

2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate (PubChem CID 44888171) has the molecular formula C26H21F3O6S and a molecular weight of 518.51 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
PubChem CID44888171
Molecular FormulaC26H21F3O6S
Molecular Weight518.51 g/mol
Exact Mass518.10
IUPAC Name2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[o+]2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H21O3.CHF3O3S/c1-26-22-12-8-19(9-13-22)24-16-21(18-6-4-3-5-7-18)17-25(28-24)20-10-14-23(27-2)15-11-20;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHZFGOGIQVNASOC-UHFFFAOYSA-M
XLogP6.63
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2,6-bis(4-methoxyphenyl)-4-phenylpyrylium perchlorate
CID 2884638
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate
CID 2737177
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
CID 134909205
CID 134909205
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
CID 134912639
[4-(2,6-diphenylpyrylium-4-yl)phenyl] acetate perchlorate
CID 13402286
iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139165193
sulfanium;fluoroform;1-methoxy-4-(4-phenylphenyl)benzene
CID 162208171
(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
CID 161364484

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate (CID 44888171) is 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate is COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)[o+]2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate?
The InChIKey is HZFGOGIQVNASOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21O3.CHF3O3S/c1-26-22-12-8-19(9-13-22)24-16-21(18-6-4-3-5-7-18)17-25(28-24)20-10-14-23(27-2)15-11-20;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate?
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate has a molecular weight of 518.51 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate is sourced from PubChem (CID 44888171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).