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Bisoctrizole
CAS: 103597-45-1 | C41H50N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103597-45-1
Molecular Formula:
C41H50N6O2
Molecular Weight:
658.8910000000001 g/mol
Names and Synonyms:
Bisoctrizole
Bis[2-hydroxy-5-tert-octyl-3-(benzotriazole-2-yl)phenyl]methane
Kemisorb 279
UV 360
Bis[2-hydroxy-5-tert-octyl-3-(benzotriazol-2-yl)phenyl]methane
Mixxim BB 100
Phenol, 2,2′-methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)-
Adeka Nol UC 3125
Tinuvin 360ED
ADK Stab LA 31R
ADK Stab LA 31RG
Chiguard 5431
Mixxim ADK LA 31
2,2′-Methylenebis[4-(1,1,3,3-tetramethylbutyl)-6-benzotriazol-2-ylphenol]
Tinuvin 360
2,2′-Methylenebis[4-(1,1,3,3-tetramethylbutyl)-6-(2H-benzotriazol-2-yl)phenol]
ADK Stab LA 31
2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol]
T 360
Chisorb 5431
UC 3125
UV 5431
Tinuvin 5431
2,2′-Methylenebis(4-tert-octyl-6-benzotriazol-2-ylphenol)
ZINC 11677911
ADK-ARKLS LA 31
LA 31RG
JF 832
Eversorb 78
FAT 75′634
MBBT
Bisoctyltriazole
2,2′-Methylenebis[6-(2-benzotriazolyl)-4-(1,1,3,3-tetramethylbutyl)phenol]
Bisoctrizole
2,2′-Methylene-bis-(6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol)
2,2′-Methylenebis[6-(2H-benzotriazole-2-yl)-4-tert-octylphenol]
2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-tert-octylphenol]
Methylenebis(2-hydroxy-3-(benzotriazol-2-yl)-5-tert-octylphenyl)
Tinosorb M
LA 31
Mark LA 31
2,2′-Methylenebis[4-(1,1,3,3-tetramethylbutyl)-6-benzotriazolylphenol]
Identifiers:
SMILES:
CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChI:
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 658.89 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bisoctrizole None | Legacy Database |
| cas-canonical-smile | OC=1C(=CC(=CC1CC=2C=C(C=C(C2O)N3N=C4C=CC=CC4=N3)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5 None | Legacy Database |
| cas-inchi | InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FQUNFJULCYSSOP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 200 °C None | Legacy Database |
| cas-name | 2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol] None | Legacy Database |
| wikipedia-name | Bisoctrizole None | Legacy Database |
| LogP | 9.583999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 658.8910000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 658.3995248400001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 49 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 8 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 6 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 101.88 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 198.0615999999994 | RDKit |
