![CAS 2116427-63-3 Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-bis(4-octyltetradecyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2116427-63-3.png)
CAS RN: 2116427-63-3
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-bis(4-octyltetradecyl)-
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.20250514 | 0.5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2116427-63-3
- Purity/Analytical Methods: >99.0%
2116427-63-3 / 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(4-octyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
Basic Information
CAS
2116427-63-3
Multi CAS
No
Molecular Formula
C58H94Br2N2O2S2
Molecular Weight
1075.300000
Exact Mass
1074.510300
SMILES
CCCCCCCCCCC(CCCCCCCC)CCCN1C(=C2C(=C(N(C2=O)CCCC(CCCCCCCC)CCCCCCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
InChI
InChI=1S/C58H94Br2N2O2S2/c1-5-9-13-17-21-23-27-31-37-47(35-29-25-19-15-11-7-3)39-33-45-61-55(49-41-43-51(59)65-49)53-54(57(61)63)56(50-42-44-52(60)66-50)62(58(53)64)46-34-40-48(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h41-44,47-48H,5-40,45-46H2,1-4H3
InChIKey
WPGNZENRDPPLQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
10
Fraction Csp3
0.76
Rotatable bonds
42
H-bond acceptors
4
Molar refractivity
297.19
TPSA
40.62
LogP / Solubility
WLOGP
20.5
MLOGP
18.14
XLogP3
25.1
Consensus LogP
21.25
Log S (ESOL)
-16.76
Class (ESOL)
Insoluble
Log S (Ali)
-23.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.7
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)
5.27
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
5.5
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