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Molecule
Tetraphenyl Butadiene
CAS: 1450-63-1 · C28H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1450-63-1
- Molecular Formula
- C28H22
- Molecular Mass
- 358.48 g/mol
Identifiers
CAS Registry Number
1450-63-1
SMILES
C(C=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
InChI Key
KLCLIOISYBHYDZ-UHFFFAOYSA-N
InChI
InChI=1S/C28H22/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H
Names and Synonyms
- Tetraphenyl Butadiene Common Name
- 1,1,4,4-Tetraphenylbutadiene Synonym
- Benzene, 1,1′,1′′,1′′′-(1,3-butadiene-1,4-diylidene)tetrakis- Synonym
- 1,3-Butadiene, 1,1,4,4-tetraphenyl- Synonym
- 1,1′,1′′,1′′′-(1,3-Butadiene-1,4-diylidene)tetrakis[benzene] Synonym
- 1,1,4,4-Tetraphenyl-1,3-butadiene Synonym
- Tetraphenylbutadiene Synonym
- TPB (dopant) Synonym
- TPB Synonym
- NSC 12572 Synonym
- 1,1′,4,4′-Tetraphenyl-1,3-butadiene Synonym
- 1,1′,1′′,1′′′-Buta-1,3-diene-1,1,4,4-tetrayltetrabenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.48 g/mol | CAS Common Chemistry |
| 358.48400000000004 g/mol | RDKit | |
| 358.484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetraphenyl_butadiene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C(=CC=C(C=2C=CC=CC2)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H22/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H | CAS Common Chemistry |
| InChI Key | InChIKey=KLCLIOISYBHYDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 1,1′,1′′,1′′′-(1,3-Butadiene-1,4-diylidene)tetrakis[benzene] | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.250200000000007 | RDKit |
| 7.2502 | RDKit | |
| Molar Refractivity | 119.92600000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 358.172150704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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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.
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MW = 358.48 g/mol. Edit any field — others recompute live.
