4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic acid]

C₃₉H₂₇NO₆CAS 1239602-35-7605.65 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₃₉H₂₇NO₆
Molar mass: 605.65 g/mol
Exact mass: 605.1838 Da
logP: 9.25Crippen estimate
Polar surface area: 115.1 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 9

Identifiers

CAS number

1239602-35-7

SMILES

O=C(O)c1ccc(-c2ccc(N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1

InChIKey

NWYGETXZXGDGKD-UHFFFAOYSA-N

InChI

InChI=1S/C39H27NO6/c41-37(42)31-7-1-25(2-8-31)28-13-19-34(20-14-28)40(35-21-15-29(16-22-35)26-3-9-32(10-4-26)38(43)44)36-23-17-30(18-24-36)27-5-11-33(12-6-27)39(45)46/h1-24H,(H,41,42)(H,43,44)(H,45,46)

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Names and synonyms

2 names

[1,1′-Biphenyl]-4-carboxylic acid, 4′,4′′′,4′′′′′-nitrilotris-
4′,4′′′,4′′′′′-Nitrilotris[1,1′-biphenyl]-4-carboxylic acid

Work with 4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic 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

4,4',4''-Nitrilotribenzoic acid118996-38-688 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-275 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-264 % similar Terephthalic acid100-21-063 % similar 4-(4-Pyridyl)benzoic acid4385-76-660 % similar 4-(Dimethylamino)benzoic acid619-84-160 % similar 1,2,4,5-Tetrakis(4-carboxyphenyl)benzene1078153-58-859 % similar 4-Chlorobenzoic acid74-11-355 % similar

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

Elsewhere

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