Basic information
- CAS
98211-23-5- Standard SMILES
O=S(=O)(O)c1cc(Nc2nc(F)nc(Nc3ccc(Cl)cc3)n2)c2c(O)c(N=Nc3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1- InChIKey
FFYRWEINEBMVTH-UHFFFAOYSA-N- Molecular formula
- C29H19ClFN7O13S4
- Average molar mass
- 856.2 g/mol
- Monoisotopic mass
- 854.9596242
Names & identifiers
- Preferred name
- 2-[2-[8-[[4-[(4-Chlorophenyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid
- IUPAC
- 5-[[4-(4-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Names & synonyms
SCHEMBL12974350DTXSID608679542-[2-[8-[[4-[(4-Chlorophenyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid98211-23-52-[(8-{[4-(4-Chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino}-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]naphthalene-1,5-disulfonic acid
Database identifiers
- CAS
98211-23-5- PubChem CID
- 166149
- DTXSID
DTXSID60867954- Nikkaji
- J1.500.146A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 359 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 10
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,840
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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