[email protected]
CAS 1093468-95-1 2,5-Bis(2-ethylhexyl)-3,6-bis(5”-hexyl[2,2′:5′,2”-terthiophen]-5-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione molecular structure lightbox
CAS RN: 1093468-95-1

2,5-Bis(2-ethylhexyl)-3,6-bis(5”-hexyl[2,2′:5′,2”-terthiophen]-5-yl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250716 250mg Out of stock Inquiry
Batchno.20260505 50mg Out of stock Inquiry
  • Product code: starshine_CAS1093468-95-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1093468-95-1 / 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-Di-(2-ethylhexyl)-3,6-bis-(5''-N-hexyl-[2,2',5',2'']cterthiophen-5-yl)-pyrrolo[3,4-c]pyrrole-1,4-dione | 2,5-Bis(2-ethylhexyl)-3,6-bis(5''-hexyl-[2,2':5',2''-terthiophen]-5-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione | 2,5-Bis(2-ethylhexyl)-3,6-bis(5''-hexyl[2,2'

Standard CAS: 1093468-95-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1093468-95-1
Multi CAS
Yes
Molecular Formula
C58H72N2O2S6
Molecular Weight
1021.600000
Exact Mass
1020.391807
SMILES
CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CC=C(S3)C4=C5C(=C(N(C5=O)CC(CC)CCCC)C6=CC=C(S6)C7=CC=C(S7)C8=CC=C(S8)CCCCCC)C(=O)N4CC(CC)CCCC
InChI
InChI=1S/C58H72N2O2S6/c1-7-13-17-19-23-41-25-27-43(63-41)45-29-31-47(65-45)49-33-35-51(67-49)55-53-54(58(62)59(55)37-39(11-5)21-15-9-3)56(60(57(53)61)38-40(12-6)22-16-10-4)52-36-34-50(68-52)48-32-30-46(66-48)44-28-26-42(64-44)24-20-18-14-8-2/h25-36,39-40H,7-24,37-38H2,1-6H3
InChIKey
GLHOKMYMUKAXAC-UHFFFAOYSA-N
Synonyms
2,5-Di-(2-ethylhexyl)-3,6-bis-(5''-N-hexyl-[2,2',5',2'']cterthiophen-5-yl)-pyrrolo[3,4-c]pyrrole-1,4-dione 2,5-Bis(2-ethylhexyl)-3,6-bis(5''-hexyl-[2,2':5',2''-terthiophen]-5-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione 2,5-Bis(2-ethylhexyl)-3,6-bis(5''-hexyl[2,2' MFCD16621139 2,5-bis(2-ethylhexyl)-1,4-bis[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
30
Fraction Csp3
0.48
Rotatable bonds
28
H-bond acceptors
8
Molar refractivity
301.46
TPSA
40.62

LogP / Solubility

WLOGP
19.21
MLOGP
17
XLogP3
19
Consensus LogP
18.4
Log S (ESOL)
-16.75
Class (ESOL)
Insoluble
Log S (Ali)
-21.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.6
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)
4.69

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
7.5

Customers Also Viewed

Get In Touch

Contact Us