![CAS 1352642-35-3 4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]benzo[1,2-b:4,5-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5485-jpgcontextbwfzdgvyfhjvb3r8mzqxodd8aw1hz2uvanblz3xontivadkzlzg5mjkymdm3mtyxmjyvqju0oduuanbnfdexodm1zdc2nju3zgq4owzizdyxymq0nzdmnwq4ywzmnjayyjy5zju5owexymu0njjlmtexy2y0zdbmmdiznwi.jpeg)
CAS RN: 1352642-35-3
4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]benzo[1,2-b:4,5-b’]dithiophene
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock2 grade groups
- Product code: ICTB5485
- Purity/Analytical Methods: >98.0%(HPLC)
1352642-35-3 / 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
Basic Information
CAS
1352642-35-3
Multi CAS
No
Molecular Formula
C34H42S4
Molecular Weight
579.000000
Exact Mass
578.216936
SMILES
CCCCC(CC)CC1=CC=C(S1)C2=C3C=CSC3=C(C4=C2SC=C4)C5=CC=C(S5)CC(CC)CCCC
InChI
InChI=1S/C34H42S4/c1-5-9-11-23(7-3)21-25-13-15-29(37-25)31-27-17-19-36-34(27)32(28-18-20-35-33(28)31)30-16-14-26(38-30)22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKey
NNTCBLBIVSUXIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
22
Fraction Csp3
0.47
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
177.85
TPSA
113.0000
LogP / Solubility
WLOGP
13.09
MLOGP
11.57
XLogP3
14.2
Consensus LogP
12.95
Log S (ESOL)
-11.18
Class (ESOL)
Insoluble
Log S (Ali)
-13.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.97
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)
3.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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