![CAS 2093197-88-5 1,3-Bis(5-bromothiophen-2-yl)-5,7-bis(2-butyloctyl)benzo[1,2-c:4,5-c’]dithiophene-4,8-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2093197-88-5.png)
CAS RN: 2093197-88-5
1,3-Bis(5-bromothiophen-2-yl)-5,7-bis(2-butyloctyl)benzo[1,2-c:4,5-c’]dithiophene-4,8-dione
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260131 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2093197-88-5
- Purity/Analytical Methods: >99.0%
2093197-88-5 / 1,3-dibromo-5,7-bis(2-butyloctyl)thieno[3,4-f][2]benzothiole-4,8-dione
Basic Information
CAS
2093197-88-5
Multi CAS
No
Molecular Formula
C34H50Br2O2S2
Molecular Weight
714.700000
Exact Mass
714.159850
SMILES
CCCCCCC(CCCC)CC1=C2C(=C(S1)CC(CCCC)CCCCCC)C(=O)C3=C(SC(=C3C2=O)Br)Br
InChI
InChI=1S/C34H50Br2O2S2/c1-5-9-13-15-19-23(17-11-7-3)21-25-27-28(32(38)30-29(31(27)37)33(35)40-34(30)36)26(39-25)22-24(18-12-8-4)20-16-14-10-6-2/h23-24H,5-22H2,1-4H3
InChIKey
SXFQPKUGBRDZLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
20
H-bond acceptors
4
Molar refractivity
181.86
TPSA
34.14
LogP / Solubility
WLOGP
12.75
MLOGP
11.28
XLogP3
16.2
Consensus LogP
13.41
Log S (ESOL)
-11.17
Class (ESOL)
Insoluble
Log S (Ali)
-14.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.29
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)
1.97
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
5
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