![CAS 1351986-34-9 2,5-Bis(2-octyldodecyl)-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5486-jpgcontextbwfzdgvyfhjvb3r8nda0ndh8aw1hz2uvanblz3xootevadkylzg5mjkymdm3ode2njivqju0odyuanbnfdvjy2nlnwrkzgnhzwy4zmfkmmu2mji4ngvjyzrjogzizwfiytmznwnjywm3mdrhyty1zduyogvjzwi4mwrjndq.jpeg)
CAS RN: 1351986-34-9
2,5-Bis(2-octyldodecyl)-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251226 | 100mg / 250mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: SSC-043147
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
1351986-34-9 / 2,5-bis(2-octyldodecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
Basic Information
CAS
1351986-34-9
Multi CAS
No
Molecular Formula
C66H110B2N2O6S2
Molecular Weight
1113.300000
Exact Mass
1112.799142
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CCCCCCCC)CCCCCCCCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C66H110B2N2O6S2/c1-13-17-21-25-29-31-35-39-43-51(41-37-33-27-23-19-15-3)49-69-59(53-45-47-55(77-53)67-73-63(5,6)64(7,8)74-67)57-58(61(69)71)60(54-46-48-56(78-54)68-75-65(9,10)66(11,12)76-68)70(62(57)72)50-52(42-38-34-28-24-20-16-4)44-40-36-32-30-26-22-18-14-2/h45-48,51-52H,13-44,49-50H2,1-12H3
InChIKey
OZQFATKGMJQJSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
10
Fraction Csp3
0.79
Rotatable bonds
40
H-bond acceptors
8
Molar refractivity
334.76
TPSA
77.54
LogP / Solubility
WLOGP
18.01
MLOGP
15.96
XLogP3
18.01
Consensus LogP
17.33
Log S (ESOL)
-15.54
Class (ESOL)
Insoluble
Log S (Ali)
-21.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.65
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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