![CAS 1415929-76-8 1,3-dibromo-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c’]dithiophene-4,8-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1415929-76-8.gif)
CAS RN: 1415929-76-8
1,3-dibromo-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c’]dithiophene-4,8-dione
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250114 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-051961
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1415929-76-8 / 1,3-dibromo-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
Basic Information
CAS
1415929-76-8
Multi CAS
No
Molecular Formula
C26H34Br2O2S2
Molecular Weight
602.500000
Exact Mass
602.034650
SMILES
CCCCC(CC)CC1=C2C(=C(S1)CC(CC)CCCC)C(=O)C3=C(SC(=C3C2=O)Br)Br
InChI
InChI=1S/C26H34Br2O2S2/c1-5-9-11-15(7-3)13-17-19-20(18(31-17)14-16(8-4)12-10-6-2)24(30)22-21(23(19)29)25(27)32-26(22)28/h15-16H,5-14H2,1-4H3
InChIKey
DXKAGWWUCATEAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
144.92
TPSA
34.14
LogP / Solubility
WLOGP
9.63
MLOGP
8.52
XLogP3
11.9
Consensus LogP
10.02
Log S (ESOL)
-9.08
Class (ESOL)
Insoluble
Log S (Ali)
-11.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.01
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)
0.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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