![CAS 1454609-37-0 3-(5-Bromothiophen-2-yl)-2,5-bis(2-butyloctyl)-6-(thiophen-2-yl)pyrrol0[3,4-c]pyrrole-1,4(2H,5h)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1454609-37-0.gif)
CAS RN: 1454609-37-0
3-(5-Bromothiophen-2-yl)-2,5-bis(2-butyloctyl)-6-(thiophen-2-yl)pyrrol0[3,4-c]pyrrole-1,4(2H,5h)-dione
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.20250404 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1454609-37-0
- Purity/Analytical Methods: >99.0%
1454609-37-0 / 4-(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
Basic Information
CAS
1454609-37-0
Multi CAS
No
Molecular Formula
C38H55BrN2O2S2
Molecular Weight
715.900000
Exact Mass
714.288830
SMILES
CCCCCCC(CCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCC)CCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=CS4
InChI
InChI=1S/C38H55BrN2O2S2/c1-5-9-13-15-20-28(18-11-7-3)26-40-35(30-22-17-25-44-30)33-34(38(40)43)36(31-23-24-32(39)45-31)41(37(33)42)27-29(19-12-8-4)21-16-14-10-6-2/h17,22-25,28-29H,5-16,18-21,26-27H2,1-4H3
InChIKey
CNFFRNCDTUQXTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
10
Fraction Csp3
0.63
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
197.15
TPSA
40.62
LogP / Solubility
WLOGP
11.93
MLOGP
10.56
XLogP3
13.2
Consensus LogP
11.9
Log S (ESOL)
-10.51
Class (ESOL)
Insoluble
Log S (Ali)
-14.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.86
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)
1.39
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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