CAS RN: 882659-01-0
5,5”’-Di-n-octyl-2,2′:5′,2”:5”,2”’-quaterthiophene
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260416 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTD4877
- Purity/Analytical Methods: >98.0%(HPLC)
882659-01-0 / 2-(3-octylthiophen-2-yl)-5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophene
Basic Information
CAS
882659-01-0
Multi CAS
Yes
Molecular Formula
C32H42S4
Molecular Weight
554.900000
Exact Mass
554.216936
InChI
InChI=1S/C32H42S4/c1-3-5-7-9-11-13-15-25-21-23-33-31(25)29-19-17-27(35-29)28-18-20-30(36-28)32-26(22-24-34-32)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKey
FNBJFRKUEAGVGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
20
Fraction Csp3
0.5
Rotatable bonds
17
H-bond acceptors
4
Molar refractivity
168.42
TPSA
113.0000
LogP / Solubility
WLOGP
12.74
MLOGP
11.25
XLogP3
13.8
Consensus LogP
12.6
Log S (ESOL)
-10.6
Class (ESOL)
Insoluble
Log S (Ali)
-13.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.88
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)
2.94
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
4.5
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