![CAS 1631039-21-8 Benzo[1,2-b:4,5-b’]dithiophene, 4,8-bis[5-(2-octyldodecyl)-2-thienyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1631039-21-8.gif)
CAS RN: 1631039-21-8
Benzo[1,2-b:4,5-b’]dithiophene, 4,8-bis[5-(2-octyldodecyl)-2-thienyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251119 | 500mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1631039-21-8
- Purity/Analytical Methods: >99.0%
1631039-21-8 / 4,8-bis[5-(2-octyldodecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
Basic Information
CAS
1631039-21-8
Multi CAS
No
Molecular Formula
C58H90S4
Molecular Weight
915.600000
Exact Mass
914.592538
SMILES
CCCCCCCCCCC(CCCCCCCC)CC1=CC=C(S1)C2=C3C=CSC3=C(C4=C2SC=C4)C5=CC=C(S5)CC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C58H90S4/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)45-49-37-39-53(61-49)55-51-41-43-60-58(51)56(52-42-44-59-57(52)55)54-40-38-50(62-54)46-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,47-48H,5-36,45-46H2,1-4H3
InChIKey
YQSCKHGXFIBBFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
22
Fraction Csp3
0.69
Rotatable bonds
38
H-bond acceptors
4
Molar refractivity
288.66
TPSA
113.0000
LogP / Solubility
WLOGP
22.45
MLOGP
19.84
XLogP3
27.2
Consensus LogP
23.16
Log S (ESOL)
-17.42
Class (ESOL)
Insoluble
Log S (Ali)
-23.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.81
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)
7.64
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
6
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