Basic information
- CAS
478248-98-5- Standard SMILES
CCCc1ccc(-c2ccc(-c3nc(SCc4cc(C)cc(C)c4)ncc3-c3ccc(Cl)cc3)cc2)c(F)c1- InChIKey
VLDFDGAXMFYLOB-UHFFFAOYSA-N- Molecular formula
- C34H30ClFN2S
- Average molar mass
- 553.1 g/mol
- Monoisotopic mass
- 552.180226
Names & identifiers
- Preferred name
- 5-(4-Chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-[4-(2-fluoro-4-propylphenyl)phenyl]pyrimidine
- IUPAC
- 5-(4-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-[4-(2-fluoro-4-propylphenyl)phenyl]pyrimidine
- English name
- 5-(4-CHLOROPHENYL)-2-[(3,5-DIMETHYLBENZYL)SULFANYL]-4-(2'-FLUORO-4'-PROPYL[1,1'-BIPHENYL]-4-YL)PYRIMIDINE
- Molecular formula
- C34H30ClFN2S
- Molecular weight
- 553.13
Names & synonyms
478248-98-55-(4-chlorophenyl)-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-4-{2'-fluoro-4'-propyl-[1,1'-biphenyl]-4-yl}pyrimidine5-(4-chlorophenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-[4-(2-fluoro-4-propylphenyl)phenyl]pyrimidineDTXSID201108732AKOS0051042355-(4-chlorophenyl)-2-[(3,5-dimethylbenzyl)sulfanyl]-4-(2'-fluoro-4'-propyl[1,1'-biphenyl]-4-yl)pyrimidine9P-9715-(4-Chlorophenyl)-2-[[(3,5-dimethylphenyl)methyl]thio]-4-(2a(2)-fluoro-4a(2)-propyl[1,1a(2)-biphenyl]-4-yl)pyrimidine5-(4-CHLOROPHENYL)-4-(2'-FLUORO-4'-PROPYL[1,1'-BIPHENYL]-4-YL)-2-PYRIMIDINYL 3,5-DIMETHYLBENZYL SULFIDEPyrimidine, 5-(4-chlorophenyl)-2-[[(3,5-dimethylphenyl)methyl]thio]-4-(2'-fluoro-4'-propyl[1,1'-biphenyl]-4-yl)-
Database identifiers
- CAS
478248-98-5- PubChem CID
- 5221997
- DTXSID
DTXSID201108732
Properties
Computed structural properties
- XLogP
- 10.3
- Topological polar surface area
- 51.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 714
Physicochemical properties
- Boiling point
- 672.8 · 672.8±55.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- -0.41 · -0.41±0.49(Predicted)
Chemistry & industry
Suppliers2 total
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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