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CAS 1354631-87-0 “2,5‐bis(2‐butyloctyl)‐3,6‐di(thiophen‐2‐yl)pyrrolo[3,4‐c]pyrrole‐1,4(2H,5H)‐dione” molecular structure lightbox
CAS RN: 1354631-87-0

“2,5‐bis(2‐butyloctyl)‐3,6‐di(thiophen‐2‐yl)pyrrolo[3,4‐c]pyrrole‐1,4(2H,5H)‐dione”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251006 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1354631-87-0
  • Purity/Analytical Methods: >99.0%
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1354631-87-0 / 2,5-bis(2-butyloctyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 1354631-87-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354631-87-0
Multi CAS
No
Molecular Formula
C38H56N2O2S2
Molecular Weight
637.000000
Exact Mass
636.378321
SMILES
CCCCCCC(CCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCC)CCCCCC)C3=CC=CS3)C1=O)C4=CC=CS4
InChI
InChI=1S/C38H56N2O2S2/c1-5-9-13-15-21-29(19-11-7-3)27-39-35(31-23-17-25-43-31)33-34(37(39)41)36(32-24-18-26-44-32)40(38(33)42)28-30(20-12-8-4)22-16-14-10-6-2/h17-18,23-26,29-30H,5-16,19-22,27-28H2,1-4H3
InChIKey
MJAMVCSFPRWISI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
10
Fraction Csp3
0.63
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
189.45
TPSA
40.62

LogP / Solubility

WLOGP
11.17
MLOGP
9.88
XLogP3
12.2
Consensus LogP
11.08
Log S (ESOL)
-9.54
Class (ESOL)
Insoluble
Log S (Ali)
-12.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.71
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
5.5

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