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CAS 1269004-46-7 2,5-bis(2-ethylhexyl)-3,6-bis(5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)pyrrolo[3 molecular structure lightbox
CAS RN: 1269004-46-7

2,5-bis(2-ethylhexyl)-3,6-bis(5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)pyrrolo[3

Product Availability

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250704 100mg In stock Shanghai Inquiry
Batchno.20260213 1g Out of stock Inquiry
Batchno.20260601 250mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260211 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-034185
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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 1269004-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1269004-46-7 / 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 1269004-46-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1269004-46-7
Multi CAS
No
Molecular Formula
C42H62B2N2O6S2
Molecular Weight
776.700000
Exact Mass
776.423540
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CC)CCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CC)CCCC
InChI
InChI=1S/C42H62B2N2O6S2/c1-13-17-19-27(15-3)25-45-35(29-21-23-31(53-29)43-49-39(5,6)40(7,8)50-43)33-34(37(45)47)36(46(38(33)48)26-28(16-4)20-18-14-2)30-22-24-32(54-30)44-51-41(9,10)42(11,12)52-44/h21-24,27-28H,13-20,25-26H2,1-12H3
InChIKey
DMWRDBVIELOJDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
16
H-bond acceptors
8
Molar refractivity
223.95
TPSA
77.54

LogP / Solubility

WLOGP
8.65
MLOGP
7.68
XLogP3
8.65
Consensus LogP
8.33
Log S (ESOL)
-9.18
Class (ESOL)
Insoluble
Log S (Ali)
-12.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.81
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)
-1.32

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
6.5

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