![CAS 1942110-76-0 2,2′-(5,5′-(2,6-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[1,2-b:4,5-b’]dithiophene-4,8-diyl)bis(thiophene-5,2-diyl))bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1942110-76-0.gif)
CAS RN: 1942110-76-0
2,2′-(5,5′-(2,6-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[1,2-b:4,5-b’]dithiophene-4,8-diyl)bis(thiophene-5,2-diyl))bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250428 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1942110-76-0
- Purity/Analytical Methods: >99.0%
1942110-76-0 / 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,8-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-1,3,2-dioxaborolane
Basic Information
CAS
1942110-76-0
Multi CAS
No
Molecular Formula
C42H54B4O8S4
Molecular Weight
858.400000
Exact Mass
858.307374
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C=C(SC4=C(C5=C3SC(=C5)B6OC(C(O6)(C)C)(C)C)C7=CC=C(S7)B8OC(C(O8)(C)C)(C)C)B9OC(C(O9)(C)C)(C)C
InChI
InChI=1S/C42H54B4O8S4/c1-35(2)36(3,4)48-43(47-35)27-19-17-25(55-27)31-23-21-29(45-51-39(9,10)40(11,12)52-45)58-34(23)32(26-18-20-28(56-26)44-49-37(5,6)38(7,8)50-44)24-22-30(57-33(24)31)46-53-41(13,14)42(15,16)54-46/h17-22H,1-16H3
InChIKey
SQFWOMDQTMXQSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
22
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
12
Molar refractivity
246.7
TPSA
73.84
LogP / Solubility
WLOGP
8.77
MLOGP
7.8
XLogP3
8.77
Consensus LogP
8.45
Log S (ESOL)
-10.57
Class (ESOL)
Insoluble
Log S (Ali)
-12.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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