Basic information
- CAS
97716-45-5- Standard SMILES
CC#Cc1ccc2ccc3cccc4ccc1c2c34- InChIKey
UXRKWCWSGKXWRT-UHFFFAOYSA-N- Molecular formula
- C19H12
- Average molar mass
- 240.3 g/mol
- Monoisotopic mass
- 240.09390038
Overview
CYP1B1 inhibitor; structure in first source
Names & identifiers
- Preferred name
- 1-(1-Propynyl)pyrene
- IUPAC
- 1-prop-1-ynylpyrene
Names & synonyms
1-(1-propynyl)pyreneRefChem:226993CHEMBL32153111-propynylpyrene1-(PROP-1-YN-1-YL)PYRENE97716-45-5DTXSID30710948BDBM50027793
Database identifiers
- CAS
97716-45-5- PubChem CID
- 54377632
- DTXSID
DTXSID30710948- ChEMBL
CHEMBL3215311- Nikkaji
- J767.389B
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 408
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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