2-ethylhexyl 4-({bis[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzoate

• ChemBase ID: 127348
• Molecular Formular: C48H66N6O6
• Molecular Mass: 823.07424
• Monoisotopic Mass: 822.50438386
• SMILES: O=C(OCC(CC)CCCC)c1ccc(cc1)Nc1nc(nc(n1)Nc1ccc(C(=O)OCC(CC)CCCC)cc1)Nc1ccc(C(=O)OCC(CC)CCCC)cc1
• Canonical SMILES: CCCCC(COC(=O)c1ccc(cc1)Nc1nc(Nc2ccc(cc2)C(=O)OCC(CCCC)CC)nc(n1)Nc1ccc(cc1)C(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54)
• InChIKey: JGUMTYWKIBJSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 4-({bis[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzoate
• IUPAC Traditional name: ethylhexyl triazone
• Synonyms: Ethylhexyl triazone

Database IDs

• CAS Number: 88122-99-0
• PubChem SID: 162221669
• PubChem CID: 159201
• Chemspider ID: 140022
• Wikipedia Title: Ethylhexyl_triazone

CALCULATED PROPERTIES

• Acid pKa: 11.256526
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 15.217969
• LogD (pH = 7.4): 15.288985
• Log P: 15.290031
• Molar Refractivity: 240.3387 cm^3
• Polarizability: 91.76481 Å^3
• Polar Surface Area: 153.66 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false