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Molecule
1,1,4,4-Tetraphenyl-2-Butyne-1,4-Diol
CAS: 1483-74-5 · C28H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1483-74-5
- Molecular Formula
- C28H22O2
- Molecular Mass
- 390.48 g/mol
Identifiers
CAS Registry Number
1483-74-5
SMILES
OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
CPXHDGJIYPGMMZ-UHFFFAOYSA-N
InChI
InChI=1S/C28H22O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H
Names and Synonyms
- 1,1,4,4-Tetraphenyl-2-Butyne-1,4-Diol Synonym
- 2-Butyne-1,4-diol, 1,1,4,4-tetraphenyl- Synonym
- 2-Butyne-1,4-diol, tetraphenyl- Synonym
- 1,1,4,4-Tetraphenyl-2-butyne-1,4-diol Synonym
- α,α′-Ethynylenebis[benzhydrol] Synonym
- 1,1,4,4-Tetraphenyl-1,4-dihydroxy-2-butyne Synonym
- NSC 666680 Synonym
- 1,1,4,4-Tetraphenylbut-2-yne-1,4-diol Synonym
- 1,1,4,4-Tetraphenyl-2-butyn-1,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.48 g/mol | CAS Common Chemistry |
| 390.4820000000001 g/mol | RDKit | |
| 390.482 g/mol | RDKit | |
| Canonical SMILES | OC(C#CC(O)(C=1C=CC=CC1)C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H22O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H | CAS Common Chemistry |
| InChI Key | InChIKey=CPXHDGJIYPGMMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | 1,1,4,4-Tetraphenyl-2-butyne-1,4-diol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.8620000000000045 | RDKit |
| 4.862 | RDKit | |
| 4.72 | chempirical lib | |
| Molar Refractivity | 119.5416 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 390.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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.
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MW = 390.48 g/mol. Edit any field — others recompute live.
