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Molecule
Coronene
CAS: 191-07-1 · C24H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 191-07-1
- Molecular Formula
- C24H12
- Molecular Mass
- 300.36 g/mol
Identifiers
CAS Registry Number
191-07-1
SMILES
c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
InChI Key
VPUGDVKSAQVFFS-UHFFFAOYSA-N
InChI
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
Names and Synonyms
- Coronene Common Name
- Coronene Synonym
- NSC 90725 Synonym
- Circumbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.36 g/mol | CAS Common Chemistry |
| 300.36000000000007 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.377 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coronene | CAS Common Chemistry |
| Boiling Point | 525 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C=7C2=C3C4=C5C67 | CAS Common Chemistry |
| InChI | InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=VPUGDVKSAQVFFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 437.3 °C | CAS Common Chemistry |
| Name | Coronene | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.919200000000002 | RDKit |
| 6.9192 | RDKit | |
| Molar Refractivity | 105.03600000000007 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 300.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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.
External Resources
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Quick conversion
MW = 300.36 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
