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Pyribenzoxim
CAS: 168088-61-7 | C32H27N5O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
168088-61-7
Molecular Formula:
C32H27N5O8
Molecular Mass:
609.60 g/mol
Names and Synonyms:
Pyribenzoxim
Methanone, diphenyl-, O-[2,6-bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]benzoyl]oxime
LGC 40863
Pyanchor
Pyribenzoxim
Kiljabi gold
Identifiers:
SMILES:
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)ON=C(c2ccccc2)c2ccccc2)n1
InChI:
InChI=1S/C32H27N5O8/c1-39-24-18-25(40-2)34-31(33-24)43-22-16-11-17-23(44-32-35-26(41-3)19-27(36-32)42-4)28(22)30(38)45-37-29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3
Key Properties
Melting Point
129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 609.60 g/mol | CAS Common Chemistry |
| 609.5950000000003 g/mol | RDKit | |
| 609.1859628239998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyribenzoxim | CAS Common Chemistry |
| Canonical SMILES | O=C(ON=C(C=1C=CC=CC1)C=2C=CC=CC2)C=3C(OC=4N=C(OC)C=C(N4)OC)=CC=CC3OC=5N=C(OC)C=C(N5)OC | CAS Common Chemistry |
| InChI | InChI=1S/C32H27N5O8/c1-39-24-18-25(40-2)34-31(33-24)43-22-16-11-17-23(44-32-35-26(41-3)19-27(36-32)42-4)28(22)30(38)45-37-29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVXMBIVWNJDDSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Pyribenzoxim | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 145.60000000000002 Ų | RDKit |
| LogP | 5.495000000000005 | RDKit |
| Molar Refractivity | 160.80049999999963 | RDKit |
