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Molecule
Dibenzo[A,H]Pyrene
CAS: 189-64-0 · C24H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 189-64-0
- Molecular Formula
- C24H14
- Molecular Mass
- 302.38 g/mol
Identifiers
CAS Registry Number
189-64-0
SMILES
c1ccc2c(c1)cc1ccc3c4ccccc4cc4ccc2c1c43
InChI Key
RXUSYFJGDZFVND-UHFFFAOYSA-N
InChI
InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H
Names and Synonyms
- Dibenzo[A,H]Pyrene Systematic Name
- Dibenzo[b,def]chrysene Synonym
- Dibenzo[a,h]pyrene Synonym
- 3,4:8,9-Dibenzopyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.38 g/mol | CAS Common Chemistry |
| 302.37600000000003 g/mol | RDKit | |
| 302.376 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)C=C3C=CC=4C=5C=CC=CC5C=C6C=CC2=C3C64 | CAS Common Chemistry |
| InChI | InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=RXUSYFJGDZFVND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 317 °C | CAS Common Chemistry |
| Name | Dibenzo[a,h]pyrene | 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 | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.890400000000002 | RDKit |
| 6.8904 | RDKit | |
| Molar Refractivity | 105.15800000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 302.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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
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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MW = 302.38 g/mol. Edit any field — others recompute live.
