Basic information
- CAS
131384-76-4- Standard SMILES
COc1ccc(C(OC(C)Sc2cc([N+](=O)[O-])c[nH]c2=S)(c2ccccc2)c2ccc(OC)cc2)cc1- InChIKey
CLQRSSKGNSMYLD-UHFFFAOYSA-N- Molecular formula
- C28H26N2O5S2
- Average molar mass
- 534.6 g/mol
- Monoisotopic mass
- 534.12831428
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4,4'-dimethoxytrityloxy-S-(2-thio-5-nitropyridyl)-2-mercaptoethane
- IUPAC
- 3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfanyl]-5-nitro-1H-pyridine-2-thione
- English name
- 4,4'-dimethoxytrityloxy-S-(2-thio-5-nitropyridyl)-2-mercaptoethane
- Molecular formula
- C28H26N2O5S2
- Molecular weight
- 534.65
Names & synonyms
Dtnpme131384-76-44,4'-Dimethoxytrityloxy-S-(2-thio-5-nitropyridyl)-2-mercaptoethaneRefChem:96267DTXSID509271773-({1-[Bis(4-methoxyphenyl)(phenyl)methoxy]ethyl}sulfanyl)-5-nitropyridine-2-thiol3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfanyl]-5-nitro-1H-pyridine-2-thione
Database identifiers
- CAS
131384-76-4- PubChem CID
- 3036033
- DTXSID
DTXSID50927177
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 827
Physicochemical properties
- Boiling point
- 663.542 · 663.542±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.339 · 1.339±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.167 · -1.167±0.10(predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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