Basic information
- CAS
87896-42-2- Standard SMILES
CC1CC(C#N)Nc2ccc(-c3ccc4c(c3)NC(C)CC(C#N)N4)cc2N1- InChIKey
ALYBSJKAXHZDAT-UHFFFAOYSA-N- Molecular formula
- C22H24N6
- Average molar mass
- 372.5 g/mol
- Monoisotopic mass
- 372.20624479
Names & identifiers
- Preferred name
- (7,7'-Bi-1H-1,5-benzodiazepine)-2,2'-dicarbonitrile, 2,2',3,3',4,4',5,5'-octahydro-4,4'-dimethyl-
- IUPAC
- 7-(2-cyano-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile
Names & synonyms
AN-21(7,7'-Bi-1H-1,5-benzodiazepine)-2,2'-dicarbonitrile, 2,2',3,3',4,4',5,5'-octahydro-4,4'-dimethyl-87896-42-2RefChem:209832SCHEMBL29928210DTXSID4010078434,4'-Dimethyl-2,2',3,3',4,4',5,5'-octahydro-1H,1'H-[7,7'-bi-1,5-benzodiazepine]-2,2'-dicarbonitrile
Database identifiers
- CAS
87896-42-2- PubChem CID
- 55768
- DTXSID
DTXSID401007843
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 590
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…