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CAS 153938-82-0 3,3”’-dioctyl-2,2′:5′,5”:2”,2”’-quaterthiophene molecular structure lightbox
CAS RN: 153938-82-0

3,3”’-dioctyl-2,2′:5′,5”:2”,2”’-quaterthiophene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS153938-82-0
  • Purity/Analytical Methods: >99.0%
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153938-82-0 / 2-(3-octylthiophen-2-yl)-5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophene

Standard CAS: 153938-82-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153938-82-0
Multi CAS
No
Molecular Formula
C32H42S4
Molecular Weight
554.900000
Exact Mass
554.216936
SMILES
CCCCCCCCC1=C(SC=C1)C2=CC=C(S2)C3=CC=C(S3)C4=C(C=CS4)CCCCCCCC
InChI
InChI=1S/C32H42S4/c1-3-5-7-9-11-13-15-25-21-23-33-31(25)29-19-17-27(35-29)28-18-20-30(36-28)32-26(22-24-34-32)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKey
FNBJFRKUEAGVGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
20
Fraction Csp3
0.5
Rotatable bonds
17
H-bond acceptors
4
Molar refractivity
168.42
TPSA
113.0000

LogP / Solubility

WLOGP
12.74
MLOGP
11.25
XLogP3
13.8
Consensus LogP
12.6
Log S (ESOL)
-10.6
Class (ESOL)
Insoluble
Log S (Ali)
-13.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.88
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)
2.94

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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