5,5',5''-(Benzene-1,3,5-triyltris(1H-1,2,3-triazole-4,1-diyl))triisophthalic acid
Basic information
- CAS
1334547-47-5- Standard SMILES
O=C(O)c1cc(C(=O)O)cc(-n2cc(-c3cc(-c4cn(-c5cc(C(=O)O)cc(C(=O)O)c5)nn4)cc(-c4cn(-c5cc(C(=O)O)cc(C(=O)O)c5)nn4)c3)nn2)c1- InChIKey
VOFGPCJRECZJLV-UHFFFAOYSA-N- Molecular formula
- C36H21N9O12
- Average molar mass
- 771.6 g/mol
- Monoisotopic mass
- 771.13096714
Names & identifiers
- Preferred name
- 5,5',5''-(Benzene-1,3,5-triyltris(1H-1,2,3-triazole-4,1-diyl))triisophthalic acid
- IUPAC
- 5-[4-[3,5-bis[1-(3,5-dicarboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
- English name
- 5,5',5''-(4,4',4''-(benzene-1,3,5-triyl)tris(1H-1,2,3-triazole-4,1-diyl))triisophthalic acid
- Molecular formula
- C36H21N9O12
- Molecular weight
- 771.6
Names & synonyms
1334547-47-55,5',5''-(Benzene-1,3,5-triyltris(1H-1,2,3-triazole-4,1-diyl))triisophthalic acid5,5',5''-(4,4',4''-(Benzene-1,3,5-triyl)tris(1H-1,2,3-triazole-4,1-diyl))triisophthalic acidorb3217046SCHEMBL14997721CS-03793625,5',5''-[1,3,5-Benzenetriyltris(1H-1,2,3-triazole-4,1-diyl)]tris-1,3-benzenedicarboxylic acid1,3-Benzenedicarboxylic acid, 5,5',5''-[1,3,5-benzenetriyltris(1H-1,2,3-triazole-4,1-diyl)]tris-
Database identifiers
- CAS
1334547-47-5- PubChem CID
- 89604484
- Nikkaji
- J3.000.567H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 316 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 12
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,310
Physicochemical properties
- Boiling point
- 1286 · 1286.0±75.0 °C(Predicted)
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- pka
- 2.59 · 2.59±0.10(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…