![CAS 1905397-56-9 IN1184, 2,6-dibromo-4,8-bis(4,5-didodecylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1905397-56-9.gif)
CAS RN: 1905397-56-9
IN1184, 2,6-dibromo-4,8-bis(4,5-didodecylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250330 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1905397-56-9
- Purity/Analytical Methods: >99.0%
1905397-56-9 / [4,8-bis(4,5-didodecylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
Basic Information
CAS
1905397-56-9
Multi CAS
No
Molecular Formula
C72H122S4Sn2
Molecular Weight
1353.400000
Exact Mass
1352.646750
SMILES
CCCCCCCCCCCCC1=C(SC(=C1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(S5)CCCCCCCCCCCC)CCCCCCCCCCCC)[Sn](C)(C)C)CCCCCCCCCCCC
InChI
InChI=1S/C66H104S4.6CH3.2Sn/c1-5-9-13-17-21-25-29-33-37-41-45-55-53-61(69-59(55)47-43-39-35-31-27-23-19-15-11-7-3)63-57-49-51-68-66(57)64(58-50-52-67-65(58)63)62-54-56(46-42-38-34-30-26-22-18-14-10-6-2)60(70-62)48-44-40-36-32-28-24-20-16-12-8-4;;;;;;;;/h49-50,53-54H,5-48H2,1-4H3;6*1H3;;
InChIKey
RKLFJZBOKVNIND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
48
H-bond acceptors
4
Molar refractivity
371.99
TPSA
113.0000
LogP / Solubility
WLOGP
26.52
MLOGP
23.47
XLogP3
26.52
Consensus LogP
25.5
Log S (ESOL)
-21.98
Class (ESOL)
Insoluble
Log S (Ali)
-29.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-36.23
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)
7.85
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
5
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