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Molecule
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
Identifiers
CAS Registry Number
448-61-3
SMILES
F[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChI Key
VQYPWMWEJGDSTF-UHFFFAOYSA-N
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
Names and Synonyms
- 2,4,6-Triphenylpyrylium Tetrafluoroborate Systematic Name
- Pyrylium, 2,4,6-triphenyl-, tetrafluoroborate(1-) (1:1) Synonym
- Pyrylium, 2,4,6-triphenyl-, tetrafluoroborate(1-) Synonym
- 2,4,6-Triphenylpyrylium tetrafluoroborate Synonym
- 2,4,6-Triphenylpyrylium fluoborate Synonym
- Borate(1-), tetrafluoro-, 2,4,6-triphenylpyrylium Synonym
- 2,4,6-Triphenylpyrylium fluoroborate Synonym
- TPPT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.19 g/mol | CAS Common Chemistry |
| 396.1920000000001 g/mol | RDKit | |
| 396.192 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 |
| 7.8617 | RDKit | |
| Molar Refractivity | 109.609 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 396.130858444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 396.19 g/mol. Edit any field — others recompute live.
