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CAS 2197974-48-2 2,5-Bis-(2-ethyl-hexyl)-3-[5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-thiophen-2-yl]-6-thiophen-2-yl-2,5-dihydro-pyrrolo[3,4-c]pyrrole-1,4-dione molecular structure lightbox
CAS RN: 2197974-48-2

2,5-Bis-(2-ethyl-hexyl)-3-[5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-thiophen-2-yl]-6-thiophen-2-yl-2,5-dihydro-pyrrolo[3,4-c]pyrrole-1,4-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2197974-48-2
  • Purity/Analytical Methods: >99.0%
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2197974-48-2 / 2,5-bis(2-ethylhexyl)-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 2197974-48-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2197974-48-2
Multi CAS
No
Molecular Formula
C36H51BN2O4S2
Molecular Weight
650.700000
Exact Mass
650.338331
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CC)CCCC)C5=CC=CS5)C(=O)N3CC(CC)CCCC
InChI
InChI=1S/C36H51BN2O4S2/c1-9-13-16-24(11-3)22-38-31(26-18-15-21-44-26)29-30(34(38)41)32(39(33(29)40)23-25(12-4)17-14-10-2)27-19-20-28(45-27)37-42-35(5,6)36(7,8)43-37/h15,18-21,24-25H,9-14,16-17,22-23H2,1-8H3
InChIKey
RCCADSZHTGVUIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
10
Fraction Csp3
0.61
Rotatable bonds
15
H-bond acceptors
6
Molar refractivity
188.23
TPSA
59.08

LogP / Solubility

WLOGP
8.35
MLOGP
7.4
XLogP3
8.35
Consensus LogP
8.03
Log S (ESOL)
-8.31
Class (ESOL)
Insoluble
Log S (Ali)
-10.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.62
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)
-0.76

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

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