![CAS 1057401-08-7 2,5-dioctyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c] pyrrole-1,4(2H,5H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1057401-08-7.gif)
CAS RN: 1057401-08-7
2,5-dioctyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c] pyrrole-1,4(2H,5H)-dione
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250216 | 100mg | In stock | Shanghai, Shenzhen, Wuhan, Chengdu | Inquiry | |
| Batchno.20250701 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20260307 | 1g | Out of stock | Inquiry | ||
| Batchno.20250106 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry | |
| Batchno.20251123 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS1057401-08-7
- Purity/Analytical Methods: >99.0%
1057401-08-7 / 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
2,5-Dioctyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | MFCD26743580 | 2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
Basic Information
CAS
1057401-08-7
Multi CAS
No
Molecular Formula
C30H40N2O2S2
Molecular Weight
524.800000
Exact Mass
524.253121
SMILES
CCCCCCCCN1C(=C2C(=C(N(C2=O)CCCCCCCC)C3=CC=CS3)C1=O)C4=CC=CS4
InChI
InChI=1S/C30H40N2O2S2/c1-3-5-7-9-11-13-19-31-27(23-17-15-21-35-23)25-26(29(31)33)28(24-18-16-22-36-24)32(30(25)34)20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKey
YWRQUVDGOPUXJP-UHFFFAOYSA-N
Synonyms
2,5-Dioctyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
MFCD26743580
2,5-dioctyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
2,5-dioctyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c] pyrrole-1,4(2H,5H)-dione
2,5-dioctyl-3,6-bis(thiophen-2-yl)-1H,2H,4H,5H-pyrrolo[3,4-c]pyrrole-1,4-dione
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
152.66
TPSA
40.62
LogP / Solubility
WLOGP
8.34
MLOGP
7.38
XLogP3
8.5
Consensus LogP
8.07
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-9.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.91
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
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
4.5
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