S-[4-[3-(dimethylcarbamoylsulfanyl)phenanthren-4-yl]phenanthren-3-yl] N,N-dimethylcarbamothioate
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Basic information
- CAS
191159-16-7- Standard SMILES
CN(C)C(=O)Sc1ccc2ccc3ccccc3c2c1-c1c(SC(=O)N(C)C)ccc2ccc3ccccc3c12- InChIKey
QVRIAWAIYYRDPQ-UHFFFAOYSA-N- Molecular formula
- C34H28N2O2S2
- Average molar mass
- 560.7 g/mol
- Monoisotopic mass
- 560.15922049
Names & identifiers
- Preferred name
- S-[4-[3-(dimethylcarbamoylsulfanyl)phenanthren-4-yl]phenanthren-3-yl] N,N-dimethylcarbamothioate
- IUPAC
- S-[4-[3-(dimethylcarbamoylsulfanyl)phenanthren-4-yl]phenanthren-3-yl] N,N-dimethylcarbamothioate
- English name
- Carbamothioic acid, dimethyl-, S,S-4,4-biphenanthrene-3,3-diyl ester
- Molecular formula
- C34H28N2O2S2
- Molecular weight
- 560.73
Names & synonyms
Carbamothioic acid, dimethyl-, S,S-4,4-biphenanthrene-3,3-diyl esterCarbamothioic acid, dimethyl-, S,S'-[4,4'-biphenanthrene]-3,3'-diyl ester (9CI)
Database identifiers
- CAS
191159-16-7- PubChem CID
- 101694894
- Nikkaji
- J721.334D
Properties
Computed structural propertiesFilling in
- XLogP
- 9.2
- Topological polar surface area
- 91.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 838
Physicochemical properties
- Boiling point
- 736.7 · 736.7±70.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- -1.12 · -1.12±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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