[2,7-bis(azepan-1-ylsulfonyl)-9H-fluoren-9-ylidene]propanedinitrile
Basic information
- CAS
325695-67-8- Standard SMILES
N#CC(C#N)=C1c2cc(S(=O)(=O)N3CCCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCCC3)cc21- InChIKey
BRDJBUZXWIRNMV-UHFFFAOYSA-N- Molecular formula
- C28H30N4O4S2
- Average molar mass
- 550.7 g/mol
- Monoisotopic mass
- 550.1708478
Names & identifiers
- Preferred name
- [2,7-bis(azepan-1-ylsulfonyl)-9H-fluoren-9-ylidene]propanedinitrile
- IUPAC
- 2-[2,7-bis(azepan-1-ylsulfonyl)fluoren-9-ylidene]propanedinitrile
- English name
- 2-(2,7-Bis(1-azepanylsulfonyl)-9H-fluoren-9-ylidene)malononitrile
- Molecular formula
- C28H30N4O4S2
- Molecular weight
- 550.7
Names & synonyms
ZINC00623809Oprea1_441536Oprea1_828026STK837587AKOS000581442ST503294112-(2,7-bis(azepan-1-ylsulfonyl)-9H-fluoren-9-ylidene)malononitrile[2,7-bis(azepan-1-ylsulfonyl)-9H-fluoren-9-ylidene]propanedinitrile2-(2,7-BIS(1-AZEPANYLSULFONYL)-9H-FLUOREN-9-YLIDENE)MALONONITRILE[2,7-bis(azaperhydroepinylsulfonyl)fluoren-9-ylidene]methane-1,1-dicarbonitril ePropanedinitrile, 2-[2,7-bis[(hexahydro-1H-azepin-1-yl)sulfonyl]-9H-fluoren-9-ylidene]-
Database identifiers
- CAS
325695-67-8- PubChem CID
- 979490
- EC Number
- 122-411-5
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,120
Physicochemical properties
- Boiling point
- 760.953 · 760.953±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.366 · 1.366±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -6.903 · -6.903±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…