2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride

C38H47BF4O2 — CID 159171101

IUPAC2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride
SMILESCC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)[o+]1.FB(F)F.[F-]
InChIInChI=1S/C26H31O.C12H16O.BF3.FH/c1-18-16-21(19-8-12-22(13-9-19)25(2,3)4)17-24(27-18)20-10-14-23(15-11-20)26(5,6)7;1-9(13)10-5-7-11(8-6-10)12(2,3)4;2-1(3)4;/h8-17H,1-7H3;5-8H,1-4H3;;1H/q+1;;;/p-1
InChIKeyKLRVVXXCWRVRRJ-UHFFFAOYSA-M
MW622.60 g/mol
LogP8.87
Rot. Bonds3

About 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride

2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride (PubChem CID 159171101) has the molecular formula C38H47BF4O2 and a molecular weight of 622.60 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride
PubChem CID159171101
Molecular FormulaC38H47BF4O2
Molecular Weight622.60 g/mol
Exact Mass622.36
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride
SMILESCC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)[o+]1.FB(F)F.[F-]
InChIInChI=1S/C26H31O.C12H16O.BF3.FH/c1-18-16-21(19-8-12-22(13-9-19)25(2,3)4)17-24(27-18)20-10-14-23(15-11-20)26(5,6)7;1-9(13)10-5-7-11(8-6-10)12(2,3)4;2-1(3)4;/h8-17H,1-7H3;5-8H,1-4H3;;1H/q+1;;;/p-1
InChIKeyKLRVVXXCWRVRRJ-UHFFFAOYSA-M
XLogP8.87
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.60
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride (CID 159171101) is 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride is CC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)[o+]1.FB(F)F.[F-].
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride?
The InChIKey is KLRVVXXCWRVRRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31O.C12H16O.BF3.FH/c1-18-16-21(19-8-12-22(13-9-19)25(2,3)4)17-24(27-18)20-10-14-23(15-11-20)26(5,6)7;1-9(13)10-5-7-11(8-6-10)12(2,3)4;2-1(3)4;/h8-17H,1-7H3;5-8H,1-4H3;;1H/q+1;;;/p-1.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride?
2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride has a molecular weight of 622.60 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride is sourced from PubChem (CID 159171101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).