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88122-99-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:127348 http://www.chembase.cn/molecule-127348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
88122-99-0
PubChem SID
162221669
PubChem CID
159201
Chemspider ID
140022
Wikipedia Title
Ethylhexyl_triazone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.256526  H Acceptors
H Donor LogD (pH = 5.5) 15.217969 
LogD (pH = 7.4) 15.288985  Log P 15.290031 
Molar Refractivity 240.3387 cm3 Polarizability 91.76481 Å3
Polar Surface Area 153.66 Å2 Rotatable Bonds 30 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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