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4782-17-6

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Basic Information
CAS No.: 4782-17-6
Name: 2,2'-(Vinylenedi-p-phenylene)bis[5-tert-octylbenzoxazole]
Molecular Structure:
Molecular Structure of 4782-17-6 (2,2'-(Vinylenedi-p-phenylene)bis[5-tert-octylbenzoxazole])
Formula: C44H50N2O2
Molecular Weight: 638.893
Synonyms: Benzoxazole,2,2'-(vinylenedi-p-phenylene)bis[5-(1,1,3,3-tetramethylbutyl)- (7CI,8CI);
EINECS: 225-326-2
Density: 1.084 g/cm3
Melting Point: 245-250 °C
Boiling Point: 691 °C at 760 mmHg
Flash Point: 333.3 °C
PSA: 52.06000
LogP: 12.90100
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Specification

The 2,2'-(Vinylenedi-p-phenylene)bis[5-tert-octylbenzoxazole] is an organic compound with the formula C44H50N2O2. The systematic name of this chemical is 5-(1,1,3,3-tetramethylbutyl)-2-[4-[2-[4-[5-(1,1,3,3-tetramethylbutyl)-1,3-benzoxazol-2-yl]phenyl]vinyl]phenyl]-1,3-benzoxazole. With the CAS registry number 4782-17-6, it is also named as 2,2'-(Stilbene-4,4'-diyl)bis[5-(1,1,3,3-tetramethylbutyl)benzoxazole].

Physical properties about 2,2'-(Vinylenedi-p-phenylene)bis[5-tert-octylbenzoxazole] are: (1)ACD/LogP: 15.32; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 15.32; (4)ACD/LogD (pH 7.4): 15.32 ; (5)#H bond acceptors: 4; (6)#Freely Rotating Bonds: 10; (7)Polar Surface Area: 52.06 Å2; (8)Index of Refraction: 1.605; (9)Molar Refractivity: 203.06 cm3; (10)Molar Volume: 589 cm3; (11)Polarizability: 80.5×10-24cm3; (12)Surface Tension: 41.7 dyne/cm; (13)Density: 1.084 g/cm3; (14)Flash Point: 333.3 °C; (15)Enthalpy of Vaporization: 97.62 kJ/mol; (16)Boiling Point: 691 °C at 760 mmHg; (17)Vapour Pressure: 3.73E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)CC(C)(C)c1cc2nc(oc2cc1)c3ccc(cc3)C=Cc4ccc(cc4)c5nc6cc(ccc6o5)C(C)(C)CC(C)(C)C
(2)InChI: InChI=1/C44H50N2O2/c1-41(2,3)27-43(7,8)33-21-23-37-35(25-33)45-39(47-37)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)40-46-36-26-34(22-24-38(36)48-40)44(9,10)28-42(4,5)6/h11-26H,27-28H2,1-10H3
(3)InChIKey: ORAOYEJFZNXENT-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C44H50N2O2/c1-41(2,3)27-43(7,8)33-21-23-37-35(25-33)45-39(47-37)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)40-46-36-26-34(22-24-38(36)48-40)44(9,10)28-42(4,5)6/h11-26H,27-28H2,1-10H3
(5)Std. InChIKey: ORAOYEJFZNXENT-UHFFFAOYSA-N