![CAS 1289556-30-4 2,5,8-Tris(trimethylstannyl)benzo[1,2-b:3,4-b’:5,6-b”]trithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1289556-30-4.gif)
CAS RN: 1289556-30-4
2,5,8-Tris(trimethylstannyl)benzo[1,2-b:3,4-b’:5,6-b”]trithiophene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250502 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1289556-30-4
- Purity/Analytical Methods: >99.0%
1289556-30-4 / [9,14-bis(trimethylstannyl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-trimethylstannane
Basic Information
CAS
1289556-30-4
Multi CAS
No
Molecular Formula
C21H30S3Sn3
Molecular Weight
734.800000
Exact Mass
735.856980
SMILES
C[Sn](C)(C)C1=CC2=C3C(=C4C(=C2S1)C=C(S4)[Sn](C)(C)C)C=C(S3)[Sn](C)(C)C
InChI
InChI=1S/C12H3S3.9CH3.3Sn/c1-4-13-10-7(1)11-9(2-5-14-11)12-8(10)3-6-15-12;;;;;;;;;;;;/h1-3H;9*1H3;;;
InChIKey
KUZMAMYMPKENER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
141.53
TPSA
84.7000
LogP / Solubility
WLOGP
6.97
MLOGP
6.19
XLogP3
6.97
Consensus LogP
6.71
Log S (ESOL)
-9
Class (ESOL)
Insoluble
Log S (Ali)
-10.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.58
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3
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