chempirical

[1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-

C40H26O8CAS 1383925-31-2634.64 g/mol

Open in Covalent MOL file
OOHOHOOOHOOH
Carboxylic acid

Properties

Molecular formula
C40H26O8
Molar mass
634.64 g/mol
Exact mass
634.1628 Da
logP
8.81Crippen estimate
Polar surface area
149.2 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
9

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
1383925-31-2
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C(=O)O)C(=O)O
InChIKey
OMMYHUPHWRFAPM-UHFFFAOYSA-N
InChI
InChI=1S/C40H26O8/c41-37(42)27-9-1-23(2-10-27)31-17-32(24-3-11-28(12-4-24)38(43)44)20-35(19-31)36-21-33(25-5-13-29(14-6-25)39(45)46)18-34(22-36)26-7-15-30(16-8-26)40(47)48/h1-22H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

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Work with [1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-

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

1,3,5-Tris(4-carboxyphenyl)benzene50446-44-1100 % 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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