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2,4,6-Triphenylpyrylium Tetrafluoroborate
CAS: 448-61-3 | C23H17BF4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
448-61-3
Molecular Formula:
C23H17BF4O
Molecular Mass:
396.19 g/mol
Names and Synonyms:
2,4,6-Triphenylpyrylium Tetrafluoroborate
Pyrylium, 2,4,6-triphenyl-, tetrafluoroborate(1-) (1:1)
Pyrylium, 2,4,6-triphenyl-, tetrafluoroborate(1-)
2,4,6-Triphenylpyrylium tetrafluoroborate
2,4,6-Triphenylpyrylium fluoborate
Borate(1-), tetrafluoro-, 2,4,6-triphenylpyrylium
2,4,6-Triphenylpyrylium fluoroborate
TPPT
Identifiers:
SMILES:
F[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChI:
InChI=1S/C23H17O.BF4/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)5/h1-17H;/q+1;-1
Key Properties
Melting Point
225-226 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.19 g/mol | CAS Common Chemistry |
| 396.1920000000001 g/mol | RDKit | |
| 396.130858444 g/mol | RDKit | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].[O+]=1C(=CC(=CC1C=2C=CC=CC2)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H17O.BF4/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)5/h1-17H;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VQYPWMWEJGDSTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-226 °C | CAS Common Chemistry |
| Name | 2,4,6-Triphenylpyrylium tetrafluoroborate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 11.3 Ų | RDKit |
| LogP | 7.861700000000006 | RDKit |
| Molar Refractivity | 109.609 | RDKit |
