2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate

C30H31F3O4S — CID 10370173

IUPAC2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)[o+]1.O=S(=O)([O-])c1ccc2ccccc2c1
InChIInChI=1S/C20H24F3O.C10H8O3S/c1-18(2,3)16-11-14(12-17(24-16)19(4,5)6)13-7-9-15(10-8-13)20(21,22)23;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h7-12H,1-6H3;1-7H,(H,11,12,13)/q+1;/p-1
InChIKeyVMAFENHSAARQCG-UHFFFAOYSA-M
MW544.64 g/mol
LogP8.59
Rot. Bonds2

About 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate

2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate (PubChem CID 10370173) has the molecular formula C30H31F3O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate
PubChem CID10370173
Molecular FormulaC30H31F3O4S
Molecular Weight544.64 g/mol
Exact Mass544.19
IUPAC Name2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)[o+]1.O=S(=O)([O-])c1ccc2ccccc2c1
InChIInChI=1S/C20H24F3O.C10H8O3S/c1-18(2,3)16-11-14(12-17(24-16)19(4,5)6)13-7-9-15(10-8-13)20(21,22)23;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h7-12H,1-6H3;1-7H,(H,11,12,13)/q+1;/p-1
InChIKeyVMAFENHSAARQCG-UHFFFAOYSA-M
XLogP8.59
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 58.59
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'}

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Related Compounds

AG-G-77560
CID 2778031
2-(1,1-Dimethylethyl)-5,6-dihydro-4-phenyl-naphtho[1,2-b]pyrylium trifluoromethanesulfonate
CID 13087381
11,11-dimethyl-7-phenyl-6,8,9,10-tetrahydro-5H-benzo[c]xanthen-12-ium;trifluoromethanesulfonate
CID 44888220
2-Tert-butyl-4,9-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
CID 44888352
2-Tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
CID 134909655
2,4,6-Triphenylpy-rylium tosylate
CID 15181148
4,4'-(1,4-Phenylene)bis(2,6-diphenylpyrylium) tosylate
CID 129834557
2,6-Bis(2,4-dimethylphenyl)-4-methylpyrylium;trifluoromethanesulfonate
CID 18402137
trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
CID 22871647
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-(3,4-dimethylphenoxy)-1-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene
CID 157305629
Bis(4-methylphenyl)methanone;1,5-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;methane;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;1,4-xylene
CID 157621134
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene
CID 159312216

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate?
The IUPAC name of 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate (CID 10370173) is 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate.
What is the SMILES notation for 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate?
The canonical SMILES for 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate is CC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)[o+]1.O=S(=O)([O-])c1ccc2ccccc2c1.
What is the InChIKey of 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate?
The InChIKey is VMAFENHSAARQCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24F3O.C10H8O3S/c1-18(2,3)16-11-14(12-17(24-16)19(4,5)6)13-7-9-15(10-8-13)20(21,22)23;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h7-12H,1-6H3;1-7H,(H,11,12,13)/q+1;/p-1.
What are the key properties of 2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate?
2,6-ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate has a molecular weight of 544.64 g/mol, XLogP of 8.59, 2 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-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate is sourced from PubChem (CID 10370173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).