![CAS 2226388-08-3 2-Bromo-4,8-bis((2-octyldodecyl)oxy)benzo[1,2-b:4,5-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2226388-08-3.gif)
CAS RN: 2226388-08-3
2-Bromo-4,8-bis((2-octyldodecyl)oxy)benzo[1,2-b:4,5-b’]dithiophene
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS2226388-08-3
- Purity/Analytical Methods: >99.0%
2226388-08-3 / 2-bromo-4,8-bis(2-octyldodecoxy)thieno[2,3-f][1]benzothiole
Basic Information
CAS
2226388-08-3
Multi CAS
No
Molecular Formula
C50H85BrO2S2
Molecular Weight
862.200000
Exact Mass
860.517440
SMILES
CCCCCCCCCCC(CCCCCCCC)COC1=C2C=CSC2=C(C3=C1SC(=C3)Br)OCC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C50H85BrO2S2/c1-5-9-13-17-21-23-27-31-35-42(33-29-25-19-15-11-7-3)40-52-47-44-37-38-54-49(44)48(45-39-46(51)55-50(45)47)53-41-43(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-39,42-43H,5-36,40-41H2,1-4H3
InChIKey
WKZDUFSDCWGTFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
38
H-bond acceptors
4
Molar refractivity
253.32
TPSA
18.46
LogP / Solubility
WLOGP
19.43
MLOGP
17.18
XLogP3
24.2
Consensus LogP
20.27
Log S (ESOL)
-15.08
Class (ESOL)
Insoluble
Log S (Ali)
-20.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.95
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)
5.82
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
-
5-([2,2′:6′,2”-terpyridin]-4′-yl)isophthalic acid
- CAS RN: 2226465-62-7
- Product Code: starshine_CAS2226465-62-7
- Purity/Analytical method: >99.0%
-
BDP 9066)
- CAS RN: 2226507-04-4
- Product Code: starshine_CAS2226507-04-4
- Purity/Analytical method: >99.0%
-
SGC-GAK-1
- CAS RN: 2226517-76-4
- Product Code: starshine_CAS2226517-76-4
- Purity/Analytical method: >99.0%
-
FM479
- CAS RN: 2226521-64-6
- Product Code: starshine_CAS2226521-64-6
- Purity/Analytical method: >99.0%
-
FM-381
- CAS RN: 2226521-65-7
- Product Code: starshine_CAS2226521-65-7
- Purity/Analytical method: >99.0%
![CAS 2226465-62-7 5-([2,2′:6′,2”-terpyridin]-4′-yl)isophthalic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2226465-62-7.gif)
