4-(4,6-Bis(4-((2-ethylhexyloxy)carbonyl)phenylamino)-1,3,5-triazin-2-ylamino)benzoic Acid - CAS 1469870-11-8

Catalog:	BB073005
Product Name:	4-(4,6-Bis(4-((2-ethylhexyloxy)carbonyl)phenylamino)-1,3,5-triazin-2-ylamino)benzoic Acid
CAS:	1469870-11-8
Synonyms:	LHA5LZ0JSC; 4-(4,6-Bis(4-((2-ethylhexyloxy)carbonyl)phenylamino)-1,3,5-triazin-2-ylamino)benzoic Acid; 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid; Benzoic acid, 4,4'-((6-((4-carboxyphenyl)amino)-1,3,5-triazine-2,4-diyl)diimino)bis-, 1,1'-bis(2-ethylhexyl) ester; Ethylhexyl triazone related compound B [USP]; ETHYLHEXYL TRIAZONE RELATED COMPOUND B [USP-RS]

Technical Data

IUPAC Name:	4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid
Molecular Weight:	710.86
Molecular Formula:	C40H50N6O6
Canonical SMILES:	CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)O)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC
InChI:	InChI=1S/C40H50N6O6/c1-5-9-11-27(7-3)25-51-36(49)30-15-21-33(22-16-30)42-39-44-38(41-32-19-13-29(14-20-32)35(47)48)45-40(46-39)43-34-23-17-31(18-24-34)37(50)52-26-28(8-4)12-10-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3,(H,47,48)(H3,41,42,43,44,45,46)
InChI Key:	WLBNSNWNKSXJHN-UHFFFAOYSA-N

Complexity:	982
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	710.37918334
Formal Charge:	0
Heavy Atom Count:	52
Hydrogen Bond Acceptor Count:	12
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	710.37918334
Rotatable Bond Count:	23
Topological Polar Surface Area:	165Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	11.1