2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate

C19H24BClF4O — CID 45045075

IUPAC2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)cc(C(C)(C)C)[o+]1.F[B-](F)(F)F
InChIInChI=1S/C19H24ClO.BF4/c1-18(2,3)16-11-14(12-17(21-16)19(4,5)6)13-7-9-15(20)10-8-13;2-1(3,4)5/h7-12H,1-6H3;/q+1;-1
InChIKeyFGRBGHWAWHCSEJ-UHFFFAOYSA-N
MW390.66 g/mol
LogP7.78
Rot. Bonds1

About 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate

2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate (PubChem CID 45045075) has the molecular formula C19H24BClF4O and a molecular weight of 390.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate
PubChem CID45045075
Molecular FormulaC19H24BClF4O
Molecular Weight390.66 g/mol
Exact Mass390.15
IUPAC Name2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)cc(C(C)(C)C)[o+]1.F[B-](F)(F)F
InChIInChI=1S/C19H24ClO.BF4/c1-18(2,3)16-11-14(12-17(21-16)19(4,5)6)13-7-9-15(20)10-8-13;2-1(3,4)5/h7-12H,1-6H3;/q+1;-1
InChIKeyFGRBGHWAWHCSEJ-UHFFFAOYSA-N
XLogP7.78
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate?
The IUPAC name of 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate (CID 45045075) is 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate?
The canonical SMILES for 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate is CC(C)(C)c1cc(-c2ccc(Cl)cc2)cc(C(C)(C)C)[o+]1.F[B-](F)(F)F.
What is the InChIKey of 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate?
The InChIKey is FGRBGHWAWHCSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClO.BF4/c1-18(2,3)16-11-14(12-17(21-16)19(4,5)6)13-7-9-15(20)10-8-13;2-1(3,4)5/h7-12H,1-6H3;/q+1;-1.
What are the key properties of 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate?
2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate has a molecular weight of 390.66 g/mol, XLogP of 7.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate is sourced from PubChem (CID 45045075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).