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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.

External Resources

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

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