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CAS 1057401-13-4 3,6-Bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-dioctylpyrrolo[3,4-c]pyrrole-1,4-dione molecular structure lightbox
CAS RN: 1057401-13-4

3,6-Bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-dioctylpyrrolo[3,4-c]pyrrole-1,4-dione

Product Availability

Choose a grade to view its available package options.

5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250331 100mg / 250mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250627 100mg In stock Shanghai Inquiry
Batchno.20250708 1g In stock Shanghai Inquiry
Batchno.20250706 250mg In stock Shanghai Inquiry
Batchno.20250101 5g In stock Shanghai Inquiry
  • Product code: SSC-007446
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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 1057401-13-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1057401-13-4 / 1,4-bis(5-bromothiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione

3,6-Bis(5-bromothiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | 3,6-Bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-dioctylpyrrolo[3,4-c]pyrrole-1,4-dione | MFCD16619389

Standard CAS: 1057401-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1057401-13-4
Multi CAS
No
Molecular Formula
C30H38Br2N2O2S2
Molecular Weight
682.600000
Exact Mass
682.072100
SMILES
CCCCCCCCN1C(=C2C(=C(N(C2=O)CCCCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br
InChI
InChI=1S/C30H38Br2N2O2S2/c1-3-5-7-9-11-13-19-33-27(21-15-17-23(31)37-21)25-26(29(33)35)28(22-16-18-24(32)38-22)34(30(25)36)20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3
InChIKey
LVCBYFZCUVYBPP-UHFFFAOYSA-N
Synonyms
3,6-Bis(5-bromothiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione 3,6-Bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-dioctylpyrrolo[3,4-c]pyrrole-1,4-dione MFCD16619389 1,4-bis(5-bromothiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione 3,6-Bis(5-bromothiophen-2-yl)-2,5-dioctyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
168.06
TPSA
40.62

LogP / Solubility

WLOGP
9.86
MLOGP
8.74
XLogP3
10.5
Consensus LogP
9.7
Log S (ESOL)
-9.42
Class (ESOL)
Insoluble
Log S (Ali)
-12.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.2
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)
0.12

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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