5-[(2-ethylhexyl)oxy]-2-(4-{4-[(2-ethylhexyl)oxy]-2-hydroxyphenyl}-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl)phenol

• ChemBase ID: 126058
• Molecular Formular: C38H49N3O5
• Molecular Mass: 627.81276
• Monoisotopic Mass: 627.36722168
• SMILES: CCC(CCCC)COc1ccc(c2nc(nc(n2)c2ccc(cc2O)OCC(CC)CCCC)c2ccc(OC)cc2)c(O)c1
• Canonical SMILES: CCCCC(COc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1)OC)c1ccc(cc1O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
• InChIKey: XVAMCHGMPYWHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-ethylhexyl)oxy]-2-(4-{4-[(2-ethylhexyl)oxy]-2-hydroxyphenyl}-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl)phenol
• IUPAC Traditional name: tinosorb S
• Synonyms: Tinosorb S; Bis-ethylhexyloxyphenol methoxyphenyl triazine; Anisotriazine; Bemotrizinol

Database IDs

• CAS Number: 187393-00-6
• PubChem SID: 162220399
• PubChem CID: 21896073
• Chemspider ID: 10645286
• Unique Ingredient Identifier: PWZ1720CBH
• Wikipedia Title: Bemotrizinol

CALCULATED PROPERTIES

• Acid pKa: 6.369509
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 11.565052
• LogD (pH = 7.4): 10.036768
• Log P: 11.62153
• Molar Refractivity: 216.4027 cm^3
• Polarizability: 73.06297 Å^3
• Polar Surface Area: 106.82 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Safety Statements: R