[email protected]
CAS 1224430-81-2 2,5-bis(2-hexyldecyl)-3,6-bis(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione molecular structure lightbox
CAS RN: 1224430-81-2

2,5-bis(2-hexyldecyl)-3,6-bis(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251025 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-025356
GET A QUOTE
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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1224430-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1224430-81-2 / 2,5-bis(2-hexyldecyl)-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: 1224430-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1224430-81-2
Multi CAS
No
Molecular Formula
C58H94B2N2O6S2
Molecular Weight
1001.100000
Exact Mass
1000.673941
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CCCCCC)CCCCCCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CCCCCC)CCCCCCCC
InChI
InChI=1S/C58H94B2N2O6S2/c1-13-17-21-25-27-31-35-43(33-29-23-19-15-3)41-61-51(45-37-39-47(69-45)59-65-55(5,6)56(7,8)66-59)49-50(53(61)63)52(46-38-40-48(70-46)60-67-57(9,10)58(11,12)68-60)62(54(49)64)42-44(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-40,43-44H,13-36,41-42H2,1-12H3
InChIKey
ZGAXNTPASJCOJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
10
Fraction Csp3
0.76
Rotatable bonds
32
H-bond acceptors
8
Molar refractivity
297.82
TPSA
77.54

LogP / Solubility

WLOGP
14.89
MLOGP
13.2
XLogP3
14.89
Consensus LogP
14.33
Log S (ESOL)
-13.42
Class (ESOL)
Insoluble
Log S (Ali)
-18.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.37
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)
1.74

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

Customers Also Viewed

Get In Touch

Contact Us