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4′,4′′′,4′′′′′-Nitrilotris[[1,1′-Biphenyl]-4-Carboxylic Acid]
CAS: 1239602-35-7 | C39H27NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1239602-35-7
Molecular Formula:
C39H27NO6
Molecular Mass:
605.65 g/mol
Names and Synonyms:
4′,4′′′,4′′′′′-Nitrilotris[[1,1′-Biphenyl]-4-Carboxylic Acid]
[1,1′-Biphenyl]-4-carboxylic acid, 4′,4′′′,4′′′′′-nitrilotris-
4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic acid]
4′,4′′′,4′′′′′-Nitrilotris[1,1′-biphenyl]-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc(-c2ccc(N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 605.65 g/mol | CAS Common Chemistry |
| 605.6460000000003 g/mol | RDKit | |
| 605.1838375839999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)C(=O)O | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=NWYGETXZXGDGKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic acid] | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 115.14 Ų | RDKit |
| LogP | 9.252 | RDKit |
| Molar Refractivity | 178.31089999999966 | RDKit |
