CAS No.55664-78-3,1-(2,4,6-Trichlorophenyl)-3-[3-(2,4-di-tert-pentylphenoxy)acetamidobenzamido]-4-(4-methoxyphenyl)azo-2-pyrazolin-5-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	55664-78-3
Name:	1-(2,4,6-Trichlorophenyl)-3-[3-(2,4-di-tert-pentylphenoxy)acetamidobenzamido]-4-(4-methoxyphenyl)azo-2-pyrazolin-5-one

Formula:	C₄₁H₄₃Cl₃N₆O₅
Molecular Weight:	806.19
Synonyms:	Benzamide,3-[[[2,4-bis(1,1-dimethylpropyl)phenoxy]acetyl]amino]-N-[4,5-dihydro-4-[(methoxyphenyl)azo]-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]-(9CI);1-(2,4,6-Trichlorophenyl)-3-[3-(2,4-di-tert-pentylphenoxy)acetamidobenzamido]-4-(4-methoxyphenyl)azo-2-pyrazolin-5-one;
EINECS:	259-744-1
Density:	1.3g/cm³
PSA:	134.05000
LogP:	10.25520

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Specification

The CAS register number of 1-(2,4,6-Trichlorophenyl)-3-[3-(2,4-di-tert-pentylphenoxy)acetamidobenzamido]-4-(4-methoxyphenyl)azo-2-pyrazolin-5-one is 55664-78-3. It also can be called as Benzamide,3-[[2-[2,4-bis(1,1-dimethylpropyl)phenoxy]acetyl]amino]-N-[4,5-dihydro-4-[2-(methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]- and the IUPAC name about this chemical is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(2-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide. The molecular formula about this chemical is C₄₁H₄₃Cl₃N₆O₅and molecular weight is 806.19.

Physical properties about 1-(2,4,6-Trichlorophenyl)-3-[3-(2,4-di-tert-pentylphenoxy)acetamidobenzamido]-4-(4-methoxyphenyl)azo-2-pyrazolin-5-one are: (1)ACD/LogP: 11.41; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 11.41; (4)ACD/LogD (pH 7.4): 11.25; (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: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 116.47Å²; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 216.89 cm³; (15)Molar Volume: 619.7 cm³; (16)Polarizability: 85.98x10^-24cm³; (17)Surface Tension: 46.1 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cccc(c1)C(=O)N/C4=N/N(c2c(Cl)cc(Cl)cc2Cl)C(=O)C4/N=N/c3ccccc3OC)COc5ccc(cc5C(C)(C)CC)C(C)(C)CC
(2)InChI: InChI=1/C41H43Cl3N6O5/c1-8-40(3,4)25-17-18-32(28(20-25)41(5,6)9-2)55-23-34(51)45-27-14-12-13-24(19-27)38(52)46-37-35(48-47-31-15-10-11-16-33(31)54-7)39(53)50(49-37)36-29(43)21-26(42)22-30(36)44/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52)/b48-47+
(3)InChIKey: NFEPASHQYDHYMK-QJGAVIKSBA
(4)Std. InChI: InChI=1S/C41H43Cl3N6O5/c1-8-40(3,4)25-17-18-32(28(20-25)41(5,6)9-2)55-23-34(51)45-27-14-12-13-24(19-27)38(52)46-37-35(48-47-31-15-10-11-16-33(31)54-7)39(53)50(49-37)36-29(43)21-26(42)22-30(36)44/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52)/b48-47+
(5)Std. InChIKey: NFEPASHQYDHYMK-QJGAVIKSSA-N