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