1,4,7,9b-Tetraazaphenalene, dodecahydro-1,4,7-tris(phenylcarbamoyl)-
Basic information
- CAS
10553-79-4- Standard SMILES
O=C(Nc1ccccc1)N1CCC2N(C(=O)Nc3ccccc3)CCC3N(C(=O)Nc4ccccc4)CCC1N23- InChIKey
KZABVRNPOUFTLG-UHFFFAOYSA-N- Molecular formula
- C30H33N7O3
- Average molar mass
- 539.6 g/mol
- Monoisotopic mass
- 539.26448794
Names & identifiers
- Preferred name
- 1,4,7,9b-Tetraazaphenalene, dodecahydro-1,4,7-tris(phenylcarbamoyl)-
- IUPAC
- 2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide
- English name
- Dodecahydro-N,N',N''-triphenyl-1,4,7,9b-tetraazaphenalene-1,4,7-tricarboxamide
- Molecular formula
- C30H33N7O3
- Molecular weight
- 539.63
Names & synonyms
10553-79-41,4,7,9b-Tetraazaphenalene, dodecahydro-1,4,7-tris(phenylcarbamoyl)-RefChem:1053133NSC202441NSC 202441BRN 0599784Dodecahydro-1,4,7-tris(phenylcarbamoyl)-1,4,7,9b-tetraazaphenaleneN,N',N''-Tris(phenylcarbamoyl)dodecahydro-1,4,7,9b-tetraazaphenalene1,4,7,9b-Tetraazaphenalene-1,4,7(2H,5H,8H)-tricarboxanilide, 3,3a,6,6a,9,9a-hexahydro-DTXSID40909583N,N,N-triphenyl[?]tricarboxamideTetraazaphenalene-tricarboxanilide der.
Show more names
1,4,7,9b-Tetraazaphenalene-1,4,7(2H,5H,8H)-tricarboxanilide, 3,3a,6,6a,9,9a-hexahydro- (7CI,8CI)
NSC-2024411,7,9b-Tetraazaphenalene, dodecahydro-1,4,7-tris(phenylcarbamoyl)-Dodecahydro-1,7-tris(phenylcarbamoyl)-1,4,7,9b-tetraazaphenaleneN,N''-Tris(phenylcarbamoyl)dodecahydro-1,4,7,9b-tetraazaphenalene1,4,7,9b-Tetraazaphenalene-1,4,7(2H,5H,8H)-tricarboxanilide,3,3a,6,6a,9,9a-hexahydro-1,7,9b-Tetraazaphenalene-1,4,7(2H,5H,8H)-tricarboxanilide, 3,3a,6,6a,9,9a-hexahydro-Dodecahydro-N,N',N''-triphenyl-1,4,7,9b-tetraazaphenalene-1,4,7-tricarboxamideN~1~,N~4~,N~7~-Triphenylhexahydro-1,4,7,9b-tetraazaphenalene-1,4,7(2H,5H,8H)-tricarboximidic acid
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 786
Physicochemical properties
- Melting point
- 167 · 167-170 °C
- Boiling point
- 870.1 · 870.1±65.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 13.19 · 13.19±0.70(Predicted)
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