CAS RN: 153561-79-6
5,5”’-Didodecyl-2,2′:5′,2”:5”,2”’-quaterthiophene
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: ICTD4889
- Purity/Analytical Methods: >96.0%(HPLC)
153561-79-6 / 2-dodecyl-5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
Basic Information
CAS
153561-79-6
Multi CAS
No
Molecular Formula
C40H58S4
Molecular Weight
667.200000
Exact Mass
666.342137
SMILES
CCCCCCCCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CC=C(S3)C4=CC=C(S4)CCCCCCCCCCCC
InChI
InChI=1S/C40H58S4/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-27-35(41-33)37-29-31-39(43-37)40-32-30-38(44-40)36-28-26-34(42-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3
InChIKey
OWLUEDGBXMVFNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
20
Fraction Csp3
0.6
Rotatable bonds
25
H-bond acceptors
4
Molar refractivity
205.35
TPSA
113.0000
LogP / Solubility
WLOGP
15.86
MLOGP
14.01
XLogP3
17.9
Consensus LogP
15.92
Log S (ESOL)
-12.65
Class (ESOL)
Insoluble
Log S (Ali)
-16.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.16
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)
4.47
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
4.5
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