chempirical

1,2,4,5-Tetrakis(4-carboxyphenyl)benzene

C34H22O8CAS 1078153-58-8558.54 g/mol

Open in Covalent MOL file
OOHOHOOOHOOH
Carboxylic acid

Properties

Molecular formula
C34H22O8
Molar mass
558.54 g/mol
Exact mass
558.1315 Da
logP
7.15Crippen estimate
Polar surface area
149.2 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
8

Identifiers

CAS number
1078153-58-8
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C(=O)O)C(=O)O
InChIKey
SRTQKANXPMBQCX-UHFFFAOYSA-N
InChI
InChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-29(21-5-13-25(14-6-21)33(39)40)30(22-7-15-26(16-8-22)34(41)42)18-28(27)20-3-11-24(12-4-20)32(37)38/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

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Type any one amount. The others follow from the molar mass.

Work with 1,2,4,5-Tetrakis(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′-Biphenyl]-4,4′-dicarboxylic acid787-70-274 % similar Terephthalic acid100-21-068 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-263 % similar 4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic acid]1239602-35-759 % similar 4-(4-Pyridyl)benzoic acid4385-76-659 % similar 3',4'-Dimethyl-biphenyl-4-carboxylic acid122294-09-156 % similar 2,6-Naphthalenedicarboxylic acid1141-38-456 % similar 4,4′-Oxybis[benzoic acid]2215-89-656 % similar

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

Elsewhere

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