2-Benzo(a)pyren-6-ylcyclohexan-1-one
Basic information
- CAS
111189-41-4- Standard SMILES
O=C1CCCCC1c1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
WOZHVFABQMAQGE-UHFFFAOYSA-N- Molecular formula
- C26H20O
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.15141526
Names & identifiers
- Preferred name
- 2-Benzo(a)pyren-6-ylcyclohexan-1-one
- IUPAC
- 2-benzo[b]pyren-6-ylcyclohexan-1-one
Names & synonyms
111189-41-42-Benzo(a)pyren-6-ylcyclohexan-1-oneDTXSID909120272-(Benzo[pqr]tetraphen-6-yl)cyclohexan-1-one
Database identifiers
- CAS
111189-41-4- PubChem CID
- 183186
- DTXSID
DTXSID90912027
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 581
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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