![CAS 1781261-95-7 2-Octyl-7-phenyl-benzo[d][1]benzothieno[3,2-b]thiophene [for organic electronics] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/o0576-jpgcontextbwfzdgvyfhjvb3r8mtu1odf8aw1hz2uvanblz3xoztgvagm0lzkxmzyxotu4mjk3otavtza1nzyuanbnfgizm2rmzdriodrmzmjhmti0otu1ymnmztc4ztk4yzu5odm1mjmyymvimtbhmgi5zmyznwe1mwuym2uyymiwody.jpeg)
CAS RN: 1781261-95-7
2-Octyl-7-phenyl-benzo[d][1]benzothieno[3,2-b]thiophene [for organic electronics]
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: SSC-078356
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1781261-95-7 / 7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
Basic Information
CAS
1781261-95-7
Multi CAS
No
Molecular Formula
C28H28S2
Molecular Weight
428.700000
Exact Mass
428.163243
SMILES
CCCCCCCCC1=CC2=C(C=C1)C3=C(S2)C4=C(S3)C=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H28S2/c1-2-3-4-5-6-8-11-20-14-16-23-25(18-20)29-28-24-17-15-22(19-26(24)30-27(23)28)21-12-9-7-10-13-21/h7,9-10,12-19H,2-6,8,11H2,1H3
InChIKey
JNKNXBSGHUYBAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
137.23
TPSA
56.5000
LogP / Solubility
WLOGP
9.84
MLOGP
8.69
XLogP3
11.1
Consensus LogP
9.88
Log S (ESOL)
-8.71
Class (ESOL)
Insoluble
Log S (Ali)
-10.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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