2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate

C23H19BF4OS — CID 153334323

IUPAC2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[o+]c(-c3ccsc3)c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C23H19OS.BF4/c1-16-3-7-18(8-4-16)21-13-22(19-9-5-17(2)6-10-19)24-23(14-21)20-11-12-25-15-20;2-1(3,4)5/h3-15H,1-2H3;/q+1;-1
InChIKeyWXFQEUVAAPDUDE-UHFFFAOYSA-N
MW430.28 g/mol
LogP8.54
Rot. Bonds3

About 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate

2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate (PubChem CID 153334323) has the molecular formula C23H19BF4OS and a molecular weight of 430.28 g/mol. Its IUPAC name is 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate.

Molecular Properties

Compound Name2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate
PubChem CID153334323
Molecular FormulaC23H19BF4OS
Molecular Weight430.28 g/mol
Exact Mass430.12
IUPAC Name2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[o+]c(-c3ccsc3)c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C23H19OS.BF4/c1-16-3-7-18(8-4-16)21-13-22(19-9-5-17(2)6-10-19)24-23(14-21)20-11-12-25-15-20;2-1(3,4)5/h3-15H,1-2H3;/q+1;-1
InChIKeyWXFQEUVAAPDUDE-UHFFFAOYSA-N
XLogP8.54
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 58.54
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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Related Compounds

2,4,6-tris(4-methylphenyl)pyrylium
CID 3723959
4-[2-(4-methylphenyl)-6-pyridin-4-ylpyrylium-4-yl]pyridine
CID 140885402
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
3-(4-thiophen-3-ylphenyl)thiophene
CID 91665249
2,4-bis(4-fluorophenyl)-6-phenylpyrylium
CID 134911591
3-(3-methylphenyl)thiophene
CID 4130346
2-methyl-4,6-bis(4-methylsulfanylphenyl)pyrylium
CID 27101180
3-[4-(4-phenylphenyl)phenyl]thiophene
CID 102231125
5-methyl-2-thiophen-3-ylbenzoic acid
CID 53224821
ethane;3-(3-methylphenyl)thiophene
CID 143181540
cyclopenta[c]thiopyran
CID 584139
2,4,6-tris(4-bromophenyl)pyrylium
CID 11365661

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate?
The IUPAC name of 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate (CID 153334323) is 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate.
What is the SMILES notation for 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate?
The canonical SMILES for 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate is Cc1ccc(-c2cc(-c3ccc(C)cc3)[o+]c(-c3ccsc3)c2)cc1.F[B-](F)(F)F.
What is the InChIKey of 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate?
The InChIKey is WXFQEUVAAPDUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19OS.BF4/c1-16-3-7-18(8-4-16)21-13-22(19-9-5-17(2)6-10-19)24-23(14-21)20-11-12-25-15-20;2-1(3,4)5/h3-15H,1-2H3;/q+1;-1.
What are the key properties of 2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate?
2,4-bis(4-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate has a molecular weight of 430.28 g/mol, XLogP of 8.54, 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-methylphenyl)-6-thiophen-3-ylpyrylium tetrafluoroborate is sourced from PubChem (CID 153334323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).