1,3,5-Tris(4-carboxyphenyl)benzene

C₂₇H₁₈O₆CAS 50446-44-1438.44 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₂₇H₁₈O₆
Molar mass: 438.44 g/mol
Exact mass: 438.1103 Da
logP: 5.78Crippen estimate
Polar surface area: 111.9 Å²
H-bond donors / acceptors: 3 / 3
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

50446-44-1

SMILES

C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O

InChIKey

SATWKVZGMWCXOJ-UHFFFAOYSA-N

InChI

InChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)

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Names and synonyms

1 names

1,3,5-Tri(4-carboxyphenyl)benzene

Work with 1,3,5-Tris(4-carboxyphenyl)benzene

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

[1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-2100 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-486 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-286 % similar 4',4'',4''',4''''-(Ethene-1,1,2,2-tetrayl)tetrabiphenyl-4-carboxylic acid1610858-96-275 % similar 1,2,4,5-Tetrakis(4-carboxyphenyl)benzene1078153-58-872 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-272 % similar Terephthalic acid100-21-071 % similar 4'-Hydroxy-4-biphenylcarboxylic acid58574-03-169 % similar

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

Elsewhere

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