Basic information
- CAS
85811-01-4- Standard SMILES
CCCc1nnc(N2N=C(C(=O)c3ccccc3)N(c3nnc(CCC)s3)N=C2C(=O)c2ccccc2)s1- InChIKey
KGANFGWYBFXPCY-UHFFFAOYSA-N- Molecular formula
- C26H24N8O2S2
- Average molar mass
- 544.7 g/mol
- Monoisotopic mass
- 544.14636439
Names & identifiers
- Preferred name
- Methanone, (1,4-dihydro-1,4-bis(5-propyl-1,3,4-thiadiazol-2-yl)-1,2,4,5-tetrazine-3,6-diyl)bis(phenyl-
- IUPAC
- [6-benzoyl-1,4-bis(5-propyl-1,3,4-thiadiazol-2-yl)-1,2,4,5-tetrazin-3-yl]-phenylmethanone
Names & synonyms
85811-01-4Methanone, (1,4-dihydro-1,4-bis(5-propyl-1,3,4-thiadiazol-2-yl)-1,2,4,5-tetrazine-3,6-diyl)bis(phenyl-DTXSID60235093RefChem:352530DTXCID60157584[1,4-Bis(5-propyl-1,3,4-thiadiazol-2-yl)-1,4-dihydro-1,2,4,5-tetrazine-3,6-diyl]bis(phenylmethanone)
Database identifiers
- CAS
85811-01-4- PubChem CID
- 3070100
- DTXSID
DTXSID60235093
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 834
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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