Basic information
- CAS
78566-20-8- Standard SMILES
O=[N+]([O-])c1ccc(Nc2ccc(CCc3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2nonc12- InChIKey
ONNIQPVQESWUFS-UHFFFAOYSA-N- Molecular formula
- C26H18N8O12S2
- Average molar mass
- 698.6 g/mol
- Monoisotopic mass
- 698.04856039
Overview
cpd not in Chemline 5/26/83
Names & identifiers
- Preferred name
- 4,4'-Bis(4-nitro-1,2,3-benzoxadiazolyl)dihydrostilbene-2,2'-disulfonate
- IUPAC
- 5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-sulfophenyl]ethyl]benzenesulfonic acid
- English name
- 4,4'-bis(4-nitro-1,2,3-benzoxadiazolyl)dihydrostilbene-2,2'-disulfonate
- Molecular weight
- 0
Names & synonyms
H2(Nbd)2DS78566-20-84,4'-Bis(4-nitro-1,2,3-benzoxadiazolyl)dihydrostilbene-2,2'-disulfonateDTXSID202291704,4'-Bis(4-nitro-2,1,3-benzoxadiazolyl)dihydrostilbene-2,2'-disulfonateRefChem:96211DTXCID40151661Benzenesulfonic acid, 2,2'-(1,2-ethanediyl)bis(5-(7-nitro-4-benzofurazanyl)amino)-Benzenesulfonic acid, 2,2'-(1,2-ethanediyl)bis(5-((7-nitro-4-benzofurazanyl)amino)-2,2'-(Ethane-1,2-diyl)bis{5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]benzene-1-sulfonic acid}
Database identifiers
- CAS
78566-20-8- PubChem CID
- 196102
- DTXSID
DTXSID20229170
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 319 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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