Home > Compound List > Compound details
103597-45-1 molecular structure
click picture or here to close

2-(2H-1,2,3-benzotriazol-2-yl)-6-{[3-(2H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-4-(2,4,4-trimethylpentan-2-yl)phenol

ChemBase ID: 126185
Molecular Formular: C41H50N6O2
Molecular Mass: 658.8747
Monoisotopic Mass: 658.39952487
SMILES and InChIs

SMILES:
n1c2ccccc2nn1c1cc(cc(c1O)Cc1cc(cc(n2nc3ccccc3n2)c1O)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C
Canonical SMILES:
Oc1c(cc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C)Cc1cc(cc(c1O)n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C
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
InChIKey:
FQUNFJULCYSSOP-UHFFFAOYSA-N

Cite this record

CBID:126185 http://www.chembase.cn/molecule-126185.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,2,3-benzotriazol-2-yl)-6-{[3-(2H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-4-(2,4,4-trimethylpentan-2-yl)phenol
IUPAC Traditional name
bisoctrizole
Synonyms
2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol]
Bisoctrizole
2,2′-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol]
Bisoctrizole
2,2′-亚甲基双(4-叔辛基-6-苯并三唑苯酚)
CAS Number
103597-45-1
EC Number
403-800-1
MDL Number
MFCD01103222
Beilstein Number
11326835
PubChem SID
24865496
162220526
PubChem CID
3571576
Chemspider ID
2808671
Unique Ingredient Identifier
8NT850T0YS
Wikipedia Title
Bisoctrizole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.801175  H Acceptors
H Donor LogD (pH = 5.5) 11.83694 
LogD (pH = 7.4) 11.694333  Log P 11.8391 
Molar Refractivity 220.1718 cm3 Polarizability 79.75329 Å3
Polar Surface Area 101.88 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195.7 °C expand Show data source
195-199 °C expand Show data source
197-199 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
53 expand Show data source
Safety Statements
61 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C41H50N6O2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 407941 external link
Application
UV absorber
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle