Basic information
- CAS
63041-80-5- Standard SMILES
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1- InChIKey
RHOJZLWOEBOBKP-UHFFFAOYSA-N- Molecular formula
- C27H19N3O9
- Average molar mass
- 529.5 g/mol
- Monoisotopic mass
- 529.11212919
Names & identifiers
- Preferred name
- 20-Methylcholanthrene picrate
- IUPAC
- 3-methyl-1,2-dihydrobenzo[j]aceanthrylene-1,2-diol;2,4,6-trinitrophenol
Names & synonyms
20-Methylcholanthrene picrate63041-80-5DTXSID609789782,4,6-Trinitrophenol--3-methyl-1,2-dihydrocyclopenta[ij]tetraphene-1,2-diol (1/1)
Database identifiers
- CAS
63041-80-5- PubChem CID
- 44369
- DTXSID
DTXSID60978978
Properties
Computed structural properties
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 0
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 754
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…