Structure of 125248-71-7
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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Movement with light: Photoresponsive shape morphing of printed liquid crystal elastomers
Michael J. Ford ; Dominique H. Porcincula ; Rodrigo Telles ; Julie A. Mancini ; Yuchen Wang ; Mehedi H. Rizvi , et al.
Abstract: Soft machines will require soft materials that exhibit a rich diversity of functionality, including shape morphing and photoresponsivity. The combination of these functionalities enables useful behaviors in soft machines that can be further developed by synthesizing materials that exhibit localized responsivity. Localized responsivity of liquid crystal elastomers (LCEs), which are soft materials that exhibit shape morphing, can be enabled by formulating composite inks for direct ink writing (DIW). Gold nanorods (AuNRs) can be added to LCEs to enable photothermal shape change upon absorption of light through a localized surface plasmon resonance. We compared LCE formulations, focusing on their amenability for printing by DIW and the photoresponsivity of AuNRs. The local responsivity of different three-dimensional architectures enabled soft machines that could oscillate, crawl, roll, transport mass, and display other unique modes of actuation and motion in response to light, making these promising functional materials for advanced applications
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Keywords: soft machines ; soft matter ; liquid crystal elastomers ; gold nanorods ; shape morphing ; photothermal ; additive manufacturing ; 3D printing ; intelligent materials ; actuation
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Nanocomposites of 2D-MoS2 Exfoliated in Thermotropic Liquid Crystals
Uri R. Gabinet ; Changyeon Lee ; Ryan Poling-Skutvik ; Daniel Keane ; Na Kyung Kim ; Ruiqi Dong , et al.
Abstract: Atomically thin MoS2 nanosheets are of interest due to unique electronic, optical, and catalytic properties that are absent in the bulk material. Methods to prepare nanosheets from bulk material that facilitate studies of 2D-MoS2 and the fabrication of useful devices have consequently assumed considerable importance. Here, we report the simultaneous exfoliation and stable dispersion of MoS2 nanosheets in a liquid crystal. Exfoliation of bulk MoS2 in mesogen-containing solutions produced stable dispersions of 2D-MoS2 that retained suspension stability for several weeks. Solvent removal in cast films yielded nanocomposites of 2D-MoS2. Preservation of single- and few-sheet MoS2 was confirmed utilizing UV–vis and Raman spectroscopy in the nematic and isotropic fluid states of the system and, remarkably, in the solid crystal as well. Importantly, the MoS2 nanosheets remained well-dispersed upon polymerization of the reactive mesogen to form a liquid crystal polymer. The ability to stably disperse 2D-MoS2 in a structured fluid opens up new possibilities for studying anisotropic properties of MoS2 and for exploiting such properties in responsive materials.
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Directed Assembly of Anisotropic Inorganic Nanomaterials Using Self-Assembled Soft Mesophases
Gabinet, Uri Roei ;
Abstract: Anisotropic nanomaterials have propelled new technologies and materials in diverse fields ranging from electronics and photonics to catalysis and biomedicine. While initially nanomaterials’ utilization in application focused on their unique properties which are a direct result of their confinement to the nanoscale, such as size-dependent fluorescence or bandgap, more recently, additional properties and enhanced functionality are sought after by controlling the spatial organization and orientation of nanomaterials. Such advanced functionality can be enabled by controlling the juxtaposition of nanomaterials, eliciting an array-geometry-dependent effect from multiple individual nanostructures collectively interacting with one another, as is evident in plasmonic metamaterials. Another possibility for complex functionality can be achieved by altering the orientation of anisotropic nanomaterials, achieving direction-selective properties, such as polarized emission or direction-selective conductivity in 1D nanorods or 2D nanosheets. In order to fully realize the potential in nanomaterials, as presented above, reliable methodologies are needed to achieve both spatial and orientational control of anisotropic nanomaterials. A possible handle to do so is their embedment in a soft-matter matrix. Soft materials are inexpensive, easy to modify and can be made compatible with multiple inorganic nanomaterials. Some, such as block-copolymers (BCPs), create arrays or ordered features on multiple length-scales, from just a few- to hundreds- of nanometers. Others, such as liquid crystals (LCs), are stimuli responsive and can drive the alignment and reorientation of embedded 1D nanorods or 2D sheets. This dissertation explores two main themes to achieve positional and orientational control over anisotropic nanomaterials, exemplified by two model systems: 1D ZnO nanorods and 2D MoS2 nanosheets. First, we explore BCP templated Au covered ZnO nanorod arrays, and their emerging optical properties dictated by the BCP template, and realized as a platform for surface enhanced Raman scattering (SERS) or direct plasmonic sensing. In addition, other optical effects elicited by such a platform are explored, including it being an ‘epsilon-near-zero’ (ENZ) material, or ones resulting from the BCP template being a disordered hyperuniform (DH) material. The second part of this dissertation switches gears and discusses orientation control of 2D MoS2 nanosheets in LC matrices. 2D-MoS2 was dispersed for the first time in thermotropic LCs and subsequently magnetically aligned, revealing anisotropic optical effects. This result opens up a pathway for the incorporation of 2D-MoS2 into LC-based systems and the study of MoS2’s anisotropic properties. Finally, we explore 2D-MoS2 dispersed into a lyotropic LC phase, and examines the transport properties of planarly stacked MoS2 in membrane applications. Overall, this dissertation introduces new techniques to enable positional and orientational control over anisotropic nanomaterials by embedding them in soft-matter matrices, and by doing so enables new functional properties which can be utilized in advanced applications.
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CAS No. : | 125248-71-7 |
Formula : | C39H44O10 |
M.W : | 672.76 |
SMILES Code : | CC1=CC(OC(C2=CC=C(OCCCCCCOC(C=C)=O)C=C2)=O)=CC=C1OC(C3=CC=C(OCCCCCCOC(C=C)=O)C=C3)=O |
MDL No. : | MFCD11225140 |
InChI Key : | FQCKIWWAEIOPSD-UHFFFAOYSA-N |
Pubchem ID : | 21183256 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 49 |
Num. arom. heavy atoms | 18 |
Fraction Csp3 | 0.33 |
Num. rotatable bonds | 26 |
Num. H-bond acceptors | 10.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 185.73 |
TPSA ? Topological Polar Surface Area: Calculated from |
123.66 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
7.25 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
8.87 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
7.77 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.98 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
9.47 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
7.67 |
Log S (ESOL):? ESOL: Topological method implemented from |
-8.16 |
Solubility | 0.00000471 mg/ml ; 0.000000007 mol/l |
Class? Solubility class: Log S scale |
Poorly soluble |
Log S (Ali)? Ali: Topological method implemented from |
-11.35 |
Solubility | 0.000000003 mg/ml ; 0.0 mol/l |
Class? Solubility class: Log S scale |
Insoluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-11.4 |
Solubility | 0.0000000027 mg/ml ; 0.0 mol/l |
Class? Solubility class: Log S scale |
Insoluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-4.11 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
2.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
1.0 |
Egan? Egan (Pharmacia) filter: implemented from |
1.0 |
Muegge? Muegge (Bayer) filter: implemented from |
3.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.17 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
3.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<3.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
4.69 |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Tags: 125248-71-7 synthesis path| 125248-71-7 SDS| 125248-71-7 COA| 125248-71-7 purity| 125248-71-7 application| 125248-71-7 NMR| 125248-71-7 COA| 125248-71-7 structure
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P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
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P304 + P312 | IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. |
P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
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P410 + P412 | Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. |
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