Basic information
- Standard SMILES
CC(C)(O)C#Cc1ccc2c(c1)c1cc(Cl)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21- InChIKey
XHYZCGGTDZPVPB-UHFFFAOYSA-N- Molecular formula
- C28H17ClN4O
- Average molar mass
- 460.9 g/mol
- Monoisotopic mass
- 460.1090889
Names & identifiers
- Preferred name
- 2-(6-chloro-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
- IUPAC
- 2-[6-chloro-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
Names & synonyms
CHEMBL483900SCHEMBL1758253SCHEMBL14538260XHYZCGGTDZPVPB-UHFFFAOYSA-NBDBM50271108[9-chloro-6-(3-hydroxy-3-methylbut-1-yn-1-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]isophthalonitrile2-(6-chloro-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
Database identifiers
- PubChem CID
- 11705274
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 96.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 924
Related reactions
6 records
Compound notes
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