chempirical

2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine

C24H15N3O6CAS 61414-16-2441.40 g/mol

Open in Covalent MOL file
NNNOHOOOHOOH
Carboxylic acid

Properties

Molecular formula
C24H15N3O6
Molar mass
441.40 g/mol
Exact mass
441.0961 Da
logP
3.97Crippen estimate
Polar surface area
150.6 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
61414-16-2
SMILES
C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChIKey
MSFXUHUYNSYIDR-UHFFFAOYSA-N
InChI
InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)

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Work with 2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

[P-Terphenyl]-4,4''-dicarboxylic acid13653-84-471 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-271 % similar Terephthalic acid100-21-065 % similar [1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-263 % similar 4',4'',4''',4''''-(Ethene-1,1,2,2-tetrayl)tetrabiphenyl-4-carboxylic acid1610858-96-263 % similar 1,3,5-Tris(4-carboxyphenyl)benzene50446-44-163 % similar 4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid911818-75-263 % similar 4-(4-Pyridyl)benzoic acid4385-76-662 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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