4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid

C₄₅H₃₀O₆CAS 911818-75-2666.73 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₄₅H₃₀O₆
Molar mass: 666.73 g/mol
Exact mass: 666.2042 Da
logP: 10.78Crippen estimate
Polar surface area: 111.9 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 9

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

911818-75-2

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=CC(=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O

InChIKey

PEQRGMPXYDIZSX-UHFFFAOYSA-N

InChI

InChI=1S/C45H30O6/c46-43(47)37-19-13-31(14-20-37)28-1-7-34(8-2-28)40-25-41(35-9-3-29(4-10-35)32-15-21-38(22-16-32)44(48)49)27-42(26-40)36-11-5-30(6-12-36)33-17-23-39(24-18-33)45(50)51/h1-27H,(H,46,47)(H,48,49)(H,50,51)

Weigh it out

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

Names and synonyms

1 names

1,3,5-Tris(4'-carboxy[1,1'-biphenyl]-4-yl)benzene

Work with 4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic 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

[1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-2100 % similar 1,3,5-Tris(4-carboxyphenyl)benzene50446-44-1100 % 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

PubChem CAS Common Chemistry NIST WebBook