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154702-15-5

Basic Information
CAS No.: 154702-15-5
Name: DIETHYLHEXYL BUTAMIDO TRIAZONE
Molecular Structure:
Molecular Structure of 154702-15-5 (DIETHYLHEXYL BUTAMIDO TRIAZONE)
Formula: C44H59N7O5
Molecular Weight: 765.98
Synonyms: Benzoicacid, 4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,bis(2-ethylhexyl) ester (9CI);Diethylhexyl butamido triazone;Dioctylbutamidotriazone;Benzoic acid,4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,1,1'-bis(2-ethylhexyl) ester;Uvasorb HEB;Iscotrizinol [USAN];
Density: 1.152 g/cm3
Boiling Point: 241-893℃[at 101 325 Pa]
Solubility: 5μg/L at 20℃
PSA: 156.46000
LogP: 10.98700
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Specification

The Iscotrizinol, with the CAS registry number 154702-15-5, is also known as Benzoic acid,4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,1,1'-bis(2-ethylhexyl) ester. This chemical's molecular formula is C44H59N7O5 and molecular weight is 765.98. What's more, its IUPAC name is 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate. Its classification code is Sunscreen. It is an organic compound used in sunscreens to absorb UVA and UVB radiation. It is marketed as Uvasorb HEB by 3V Sigma.

Physical properties of Iscotrizinol are: (1)ACD/LogP: 12.55; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 12; (4)ACD/LogD (pH 7.4): 12; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 156.46 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 224.461 cm3; (15)Molar Volume: 664.775 cm3; (16)Polarizability: 88.983×10-24cm3; (17)Surface Tension: 48.995 dyne/cm; (18)Density: 1.152 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)NC(C)(C)C)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC
(2)InChI: InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)
(3)InChIKey: OSCJHTSDLYVCQC-UHFFFAOYSA-N