4,4',4''-(Benzene-1,3,5-triyltri(ethyne-2,1-diyl))tribenzoic acid

C₃₃H₁₈O₆CAS 205383-17-1510.50 g/mol

Open in Covalent MOL file

Alkyne Carboxylic acid

Properties

Molecular formula: C₃₃H₁₈O₆
Molar mass: 510.50 g/mol
Exact mass: 510.1103 Da
logP: 4.98Crippen estimate
Polar surface area: 111.9 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3

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

205383-17-1

SMILES

C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C#CC4=CC=C(C=C4)C(=O)O)C(=O)O

InChIKey

NIJMZBWVSRWZFZ-UHFFFAOYSA-N

InChI

InChI=1S/C33H18O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h7-21H,(H,34,35)(H,36,37)(H,38,39)

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Names and synonyms

1 names

4,4',4''-(Benzene-1,3,5-triyltris(ethyne-2,1-diyl))tribenzoic acid

Work with 4,4',4''-(Benzene-1,3,5-triyltri(ethyne-2,1-diyl))tribenzoic acid

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

Terephthalic acid100-21-063 % similar 4-Ethynylbenzoic acid10602-00-360 % similar 4-Cyanobenzoic acid619-65-860 % similar Tetrakis(4-carboxyphenyl)ethylene1351279-73-656 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-456 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-256 % similar [1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-255 % similar 1,3,5-Tris(4-carboxyphenyl)benzene50446-44-155 % similar

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

Elsewhere

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