![CAS 1431705-25-7 IN1763, 4,8-Bis(5-hexylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1431705-25-7.gif)
CAS RN: 1431705-25-7
IN1763, 4,8-Bis(5-hexylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1431705-25-7
- Purity/Analytical Methods: >99.0%
1431705-25-7 / 4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiole
Basic Information
CAS
1431705-25-7
Multi CAS
No
Molecular Formula
C30H34S4
Molecular Weight
522.900000
Exact Mass
522.154336
SMILES
CCCCCCC1=CC=C(S1)C2=C3C=CSC3=C(C4=C2SC=C4)C5=CC=C(S5)CCCCCC
InChI
InChI=1S/C30H34S4/c1-3-5-7-9-11-21-13-15-25(33-21)27-23-17-19-32-30(23)28(24-18-20-31-29(24)27)26-16-14-22(34-26)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKey
JFVDQCNHUZBWCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.4
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
159.53
TPSA
113.0000
LogP / Solubility
WLOGP
11.82
MLOGP
10.44
XLogP3
12.3
Consensus LogP
11.52
Log S (ESOL)
-10.21
Class (ESOL)
Insoluble
Log S (Ali)
-12.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.31
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)
2.48
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
3.5
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