[email protected]
CAS 2304444-53-7 12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-dicarbaldehyde molecular structure lightbox
CAS RN: 2304444-53-7

12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-dicarbaldehyde

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260104 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-111879
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: 1g
  • Available purity: ≥97%
  • 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 2304444-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

2304444-53-7 / 3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7,23-dicarbaldehyde

Standard CAS: 2304444-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2304444-53-7
Multi CAS
No
Molecular Formula
C58H82N4O2S5
Molecular Weight
1027.600000
Exact Mass
1026.504134
SMILES
CCCCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCCCC)C=O)CC(CC)CCCC)CC(CC)CCCC)C=O
InChI
InChI=1S/C58H82N4O2S5/c1-7-13-17-19-21-23-25-27-29-33-41-43(37-63)65-57-51-55(67-53(41)57)45-47-48(60-69-59-47)46-50(49(45)61(51)35-39(11-5)31-15-9-3)62(36-40(12-6)32-16-10-4)52-56(46)68-54-42(44(38-64)66-58(52)54)34-30-28-26-24-22-20-18-14-8-2/h37-40H,7-36H2,1-6H3
InChIKey
QSBHLTYFYHPIFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
27
Fraction Csp3
0.66
Rotatable bonds
34
H-bond acceptors
11
Molar refractivity
309.19
TPSA
69.78

LogP / Solubility

WLOGP
20.66
MLOGP
18.28
XLogP3
22.4
Consensus LogP
20.45
Log S (ESOL)
-17.28
Class (ESOL)
Insoluble
Log S (Ali)
-22.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.57
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
5.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

Customers Also Viewed

Get In Touch

Contact Us