![CAS 215591-73-4 4,5-b’ ]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/215591-73-4.gif)
CAS RN: 215591-73-4
4,5-b’ ]dithiophene
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260118 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS215591-73-4
- Purity/Analytical Methods: >99.0%
215591-73-4 / 5-bromo-2-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]-3-hexylthiophene
Basic Information
CAS
215591-73-4
Multi CAS
No
Molecular Formula
C24H30Br2S3
Molecular Weight
574.500000
Exact Mass
573.985590
SMILES
CCCCCCC1=C(SC(=C1)Br)C2=CC=C(S2)C3=C(C=C(S3)Br)CCCCCC
InChI
InChI=1S/C24H30Br2S3/c1-3-5-7-9-11-17-15-21(25)28-23(17)19-13-14-20(27-19)24-18(16-22(26)29-24)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKey
BDRBPSFUGHNLCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
142.04
TPSA
84.7000
LogP / Solubility
WLOGP
10.98
MLOGP
9.7
XLogP3
12.3
Consensus LogP
10.99
Log S (ESOL)
-9.91
Class (ESOL)
Insoluble
Log S (Ali)
-12.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.94
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)
1.57
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
2.5
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