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

C27H18O6CAS 50446-44-1438.44 g/mol

Open in Covalent MOL file
OHOOOHOOH
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 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
6

Hazards

Warning
Environmental Hazard (GHS09)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

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 4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid911818-75-2100 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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