chempirical

Diphenylethyne-3,3',5,5'-tetracarboxylic acid

C18H10O8CAS 957014-38-9354.27 g/mol

Open in Covalent MOL file
OHOOOHOOHOHO
AlkyneCarboxylic acid

Properties

Molecular formula
C18H10O8
Molar mass
354.27 g/mol
Exact mass
354.0376 Da
logP
1.88Crippen estimate
Polar surface area
149.2 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4

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
957014-38-9
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C#CC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChIKey
YFRIPYPPJIRELM-UHFFFAOYSA-N
InChI
InChI=1S/C18H10O8/c19-15(20)11-3-9(4-12(7-11)16(21)22)1-2-10-5-13(17(23)24)8-14(6-10)18(25)26/h3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)

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Names and synonyms

1 names
  • 5,5'-(Ethyne-1,2-diyl)diisophthalic acid

Work with Diphenylethyne-3,3',5,5'-tetracarboxylic 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

Trimesic acid554-95-071 % similar 4,4',4''-(Benzene-1,3,5-triyltri(ethyne-2,1-diyl))tribenzoic acid205383-17-167 % similar Biphenyl-3,3',5,5'-tetracarboxylic acid4371-28-263 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-958 % similar 5-Hydroxyisophthalic acid618-83-758 % similar (E)-5,5'-(Diazene-1,2-diyl)diisophthalic acid365549-33-356 % similar Uvitic acid499-49-056 % similar 3,5-Dicarboxyaniline99-31-056 % similar

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

Elsewhere

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