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Molecule
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 Mass
- 658.89 g/mol
Identifiers
CAS Registry Number
103597-45-1
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 Key
FQUNFJULCYSSOP-UHFFFAOYSA-N
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
Names and Synonyms
- Bisoctrizole Common Name
- Bisoctrizole Synonym
- Phenol, 2,2′-methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)- Synonym
- 2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol] Synonym
- 2,2′-Methylenebis[4-(1,1,3,3-tetramethylbutyl)-6-benzotriazolylphenol] Synonym
- Mark LA 31 Synonym
- Mixxim BB 100 Synonym
- ADK Stab LA 31 Synonym
- LA 31 Synonym
- 2,2′-Methylenebis[4-(1,1,3,3-tetramethylbutyl)-6-(2H-benzotriazol-2-yl)phenol] Synonym
- Tinuvin 360 Synonym
- 2,2′-Methylenebis[6-(2-benzotriazolyl)-4-(1,1,3,3-tetramethylbutyl)phenol] Synonym
- Bis[2-hydroxy-5-tert-octyl-3-(benzotriazol-2-yl)phenyl]methane Synonym
- Tinosorb M Synonym
- Methylenebis(2-hydroxy-3-(benzotriazol-2-yl)-5-tert-octylphenyl) Synonym
- Bisoctyltriazole Synonym
- MBBT Synonym
- FAT 75′634 Synonym
- 2,2′-Methylenebis[4-(1,1,3,3-tetramethylbutyl)-6-benzotriazol-2-ylphenol] Synonym
- Eversorb 78 Synonym
- Mixxim ADK LA 31 Synonym
- JF 832 Synonym
- UV 360 Synonym
- 2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-tert-octylphenol] Synonym
- Chiguard 5431 Synonym
- ADK Stab LA 31RG Synonym
- LA 31RG Synonym
- ADK Stab LA 31R Synonym
- ADK-ARKLS LA 31 Synonym
- ZINC 11677911 Synonym
- 2,2′-Methylenebis(4-tert-octyl-6-benzotriazol-2-ylphenol) Synonym
- Kemisorb 279 Synonym
- 2,2′-Methylenebis[6-(2H-benzotriazole-2-yl)-4-tert-octylphenol] Synonym
- Bis[2-hydroxy-5-tert-octyl-3-(benzotriazole-2-yl)phenyl]methane Synonym
- Tinuvin 360ED Synonym
- Tinuvin 5431 Synonym
- UV 5431 Synonym
- UC 3125 Synonym
- Adeka Nol UC 3125 Synonym
- Chisorb 5431 Synonym
- 2,2′-Methylene-bis-(6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol) Synonym
- T 360 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 658.89 g/mol | CAS Common Chemistry |
| 658.8910000000001 g/mol | RDKit | |
| 658.891 g/mol | RDKit | |
| 660.907 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bisoctrizole | CAS Common Chemistry |
| Canonical SMILES | 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 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FQUNFJULCYSSOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol] | CAS Common Chemistry |
| Bisoctrizole | CAS Common Chemistry | |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 101.88 Ų | RDKit |
| LogP | 9.583999999999996 | RDKit |
| 9.584 | RDKit | |
| Molar Refractivity | 198.0615999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4146 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 658.3995248400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 658.89 g/mol. Edit any field — others recompute live.
