6,13-Dichloro-3,10-bis(phenylamino)triphenodioxazine-2,9-disulphonic acid
Basic information
- CAS
93982-53-7- Standard SMILES
O=S(=O)(O)c1cc2c(cc1Nc1ccccc1)Oc1c(c(Cl)c3oc4cc(=Nc5ccccc5)c(S(=O)(=O)O)cc-4nc3c1Cl)N2- InChIKey
UTJRJMAJHDKFNR-UHFFFAOYSA-N- Molecular formula
- C30H18Cl2N4O8S2
- Average molar mass
- 697.5 g/mol
- Monoisotopic mass
- 695.9943113
Names & identifiers
- Preferred name
- 6,13-Dichloro-3,10-bis(phenylamino)triphenodioxazine-2,9-disulphonic acid
- IUPAC
- 10-anilino-6,13-dichloro-3-phenylimino-7H-[1,4]benzoxazino[2,3-b]phenoxazine-2,9-disulfonic acid
Names & synonyms
93982-53-7EINECS 301-241-76,13-Dichloro-3,10-bis(phenylamino)triphenodioxazine-2,9-disulphonic acidSCHEMBL12432980SCHEMBL30239847DTXSID40240140NXBSDRRWOSDDDG-UHFFFAOYSA-NUTJRJMAJHDKFNR-UHFFFAOYSA-NNS000398713,10-Dianilino-6,13-dichloro[1,4]benzoxazino[2,3-b]phenoxazine-2,9-disulfonic acid
Database identifiers
- CAS
93982-53-7- PubChem CID
- 81015
- DTXSID
DTXSID40240140- EC Number
- 301-241-7
- Nikkaji
- J34.415J
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,530
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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