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Molecule
2,3,4,5-Tetraphenylthiophene
CAS: 1884-68-0 · C28H20S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1884-68-0
- Molecular Formula
- C28H20S
- Molecular Mass
- 388.54 g/mol
Identifiers
CAS Registry Number
1884-68-0
SMILES
c1ccc(-c2sc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChI Key
MQFBWJOMLIHUDY-UHFFFAOYSA-N
InChI
InChI=1S/C28H20S/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)28(24-19-11-4-12-20-24)29-27(25)23-17-9-3-10-18-23/h1-20H
Names and Synonyms
- 2,3,4,5-Tetraphenylthiophene Systematic Name
- Thiophene, 2,3,4,5-tetraphenyl- Synonym
- Thiophene, tetraphenyl- Synonym
- 2,3,4,5-Tetraphenylthiophene Synonym
- Thionessal Synonym
- Tetraphenylthiophene Synonym
- NSC 56485 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.54 g/mol | CAS Common Chemistry |
| 388.5350000000001 g/mol | RDKit | |
| 388.535 g/mol | RDKit | |
| 390.421 g/mol | chempirical lib | |
| Canonical SMILES | S1C(C=2C=CC=CC2)=C(C=3C=CC=CC3)C(C=4C=CC=CC4)=C1C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H20S/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)28(24-19-11-4-12-20-24)29-27(25)23-17-9-3-10-18-23/h1-20H | CAS Common Chemistry |
| InChI Key | InChIKey=MQFBWJOMLIHUDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 2,3,4,5-Tetraphenylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.416100000000004 | RDKit |
| 8.4161 | RDKit | |
| Molar Refractivity | 126.06299999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 388.12857164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 388.54 g/mol. Edit any field — others recompute live.
