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Molecule
NSC 2060
CAS: 479-33-4 · C29H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 479-33-4
- Molecular Formula
- C29H20O
- Molecular Mass
- 384.48 g/mol
Identifiers
CAS Registry Number
479-33-4
SMILES
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChI Key
PLGPSDNOLCVGSS-UHFFFAOYSA-N
InChI
InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H
Names and Synonyms
- NSC 2060 Synonym
- Tetraphenylcyclopentadienone Synonym
- 2,4-Cyclopentadien-1-one, 2,3,4,5-tetraphenyl- Synonym
- Cyclopentadienone, tetraphenyl- Synonym
- 2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one Synonym
- Tetracyclone Synonym
- Cyclone (compound) Synonym
- Tetraphenylcyclopentadienone Synonym
- Tetraphenyl-2,4-cyclopentadien-1-one Synonym
- 2,3,4,5-Tetraphenylcyclopentadienone Synonym
- Cyclone Synonym
- Tetracyclon Synonym
- 2,3,4,5-Tetraphenylcyclopenta-2,4-dienone Synonym
- NSC 220314 Synonym
- NSC 243761 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.48 g/mol | CAS Common Chemistry |
| 384.47800000000007 g/mol | RDKit | |
| 384.478 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetraphenylcyclopentadienone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(C=2C=CC=CC2)=C(C=3C=CC=CC3)C(C=4C=CC=CC4)=C1C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H | CAS Common Chemistry |
| InChI Key | InChIKey=PLGPSDNOLCVGSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-218 °C | CAS Common Chemistry |
| Name | 2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 6.7911000000000055 | RDKit |
| 6.7911 | RDKit | |
| Molar Refractivity | 124.403 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 384.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 384.48 g/mol. Edit any field — others recompute live.
