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CAS 1267540-02-2 2,5-Bis(2-octyldodecyl)-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione molecular structure lightbox
CAS RN: 1267540-02-2

2,5-Bis(2-octyldodecyl)-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 records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260403 100mg In stock Shanghai Inquiry
Batchno.20250923 1g In stock Shanghai Inquiry
Batchno.20260321 250mg In stock Shanghai Inquiry
Batchno.20251011 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250310 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-033915
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1267540-02-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1267540-02-2 / 2,5-bis(2-octyldodecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 1267540-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1267540-02-2
Multi CAS
No
Molecular Formula
C54H88N2O2S2
Molecular Weight
861.400000
Exact Mass
860.628722
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=CS3)C1=O)C4=CC=CS4
InChI
InChI=1S/C54H88N2O2S2/c1-5-9-13-17-21-23-27-31-37-45(35-29-25-19-15-11-7-3)43-55-51(47-39-33-41-59-47)49-50(53(55)57)52(48-40-34-42-60-48)56(54(49)58)44-46(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-42,45-46H,5-32,35-38,43-44H2,1-4H3
InChIKey
LTFXMPXYDRPSSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
10
Fraction Csp3
0.74
Rotatable bonds
38
H-bond acceptors
4
Molar refractivity
263.32
TPSA
40.62

LogP / Solubility

WLOGP
17.41
MLOGP
15.4
XLogP3
20.9
Consensus LogP
17.9
Log S (ESOL)
-13.77
Class (ESOL)
Insoluble
Log S (Ali)
-19.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.27
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)
4.39

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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