3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
Basic information
- CAS
1024701-58-3- Standard SMILES
O=C1C2N=NN(CC(=O)N3N=C4C(=Cc5ccccc5)CCCC4C3c3ccccc3)C2C(=O)N1c1c(F)c(F)c(F)c(F)c1F- InChIKey
DAWZJVTYWREIHY-UHFFFAOYSA-N- Molecular formula
- C32H23F5N6O3
- Average molar mass
- 634.6 g/mol
- Monoisotopic mass
- 634.17517943
Names & identifiers
- Preferred name
- 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
- IUPAC
- 3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
- English name
- 1-[2-(7-benzylidene-3-phenyl-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl)-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
- Molecular formula
- C32H23F5N6O3
- Molecular weight
- 634.56
Names & synonyms
1-[2-(7-benzylidene-3-phenyl-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl)-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
Database identifiers
- CAS
1024701-58-3- PubChem CID
- 3662798
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,300
Physicochemical properties
- Boiling point
- 790.149 · 790.149±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.587 · 1.587±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.865 · 1.865±0.40(predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…