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91898-93-0

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Basic Information
CAS No.: 91898-93-0
Name: 4,4',4''-TRIS(4,5-DICHLOROPHTHALIMIDO)TRITYL BROMIDE
Molecular Structure:
Molecular Structure of 91898-93-0 (4,4',4''-TRIS(4,5-DICHLOROPHTHALIMIDO)TRITYL BROMIDE)
Formula: C43H18BrCl6N3O6
Molecular Weight: 965.2415
Synonyms: 2,2',2''-[(bromomethanetriyl)tribenzene-4,1-diyl]tris(5,6-dichloro-1H-isoindole-1,3(2H)-dione);1H-isoindole-1,3(2H)-dione, 2,2',2''-[(bromomethylidyne)tri-4,1-phenylene]tris[5,6-dichloro-;4,4',4''-Tris(4,5-dichlorophthalimido)trityl Bromide [Protecting Reagent for Primary Alcohol];
Density: 1.756 g/cm3
PSA: 112.14000
LogP: 11.89060
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Specification

The 1H-Isoindole-1,3(2H)-dione,2,2',2''-[(bromomethylidyne)tri-4,1-phenylene]tris[5,6-dichloro- (9CI), with the CAS registry number 91898-93-0, has the systematic name of 2,2',2''-[(bromomethanetriyl)tribenzene-4,1-diyl]tris(5,6-dichloro-1H-isoindole-1,3(2H)-dione). And the molecular formula of the chemical is C43H18BrCl6N3O6.

The characteristics of 1H-Isoindole-1,3(2H)-dione,2,2',2''-[(bromomethylidyne)tri-4,1-phenylene]tris[5,6-dichloro- (9CI) are as followings: (1)ACD/LogP: 10.25; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.25; (4)ACD/LogD (pH 7.4): 10.25; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 8936267; (8)ACD/KOC (pH 7.4): 8936267; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 112.14 Å2; (13)Index of Refraction: 1.75; (14)Molar Refractivity: 224.14 cm3; (15)Molar Volume: 549.6 cm3; (16)Polarizability: 88.85×10-24cm3; (17)Surface Tension: 78.4 dyne/cm; (18)Density: 1.756 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc2C(=O)N(C(=O)c2cc1Cl)c3ccc(cc3)C(Br)(c6ccc(N5C(=O)c4cc(Cl)c(Cl)cc4C5=O)cc6)c7ccc(cc7)N9C(=O)c8cc(Cl)c(Cl)cc8C9=O
(2)InChI: InChI=1/C43H18BrCl6N3O6/c44-43(19-1-7-22(8-2-19)51-37(54)25-13-31(45)32(46)14-26(25)38(51)55,20-3-9-23(10-4-20)52-39(56)27-15-33(47)34(48)16-28(27)40(52)57)21-5-11-24(12-6-21)53-41(58)29-17-35(49)36(50)18-30(29)42(53)59/h1-18H
(3)InChIKey: JYHNGHXQORJDGQ-UHFFFAOYAF