CID 11841554
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Basic information
- CAS
135300-31-1- Standard SMILES
Cc1cc(C)n(-c2nnnc3c2sc2nc4c(c(-c5ccc(Cl)cc5)c23)CCCC4)n1- InChIKey
MMJIAYIEBKLVRN-UHFFFAOYSA-N- Molecular formula
- C23H19ClN6S
- Average molar mass
- 447 g/mol
Names & identifiers
- Preferred name
- CID 11841554
- IUPAC
- 9-(4-chlorophenyl)-15-(3,5-dimethylpyrazol-1-yl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
- English name
- 11-(4-chlorophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-7,8,9,10-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-b]quinoline
- Molecular formula
- C23H19ClN6S
- Molecular weight
- 446.96
Names & synonyms
AO-799/4084235911-(4-chlorophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-7,8,9,10-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-b]quinoline9-(4-Chlorophenyl)-15-(3,5-dimethylpyrazol-1-yl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene1,2,3-Triazino[4',5':4,5]thieno[2,3-b]quinoline, 11-(4-chlorophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-7,8,9,10-tetrahydro-
Database identifiers
- CAS
135300-31-1
Properties
Computed structural propertiesFilling in
- XLogP
- 5.6
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 648
Physicochemical properties
- Boiling point
- 707.4 · 707.4±70.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- -1.34 · -1.34±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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