CAS RN: 132814-91-6
3,3”’-Dihexyl-2,2′:5′,2”:5”,2”’-quaterthiophene (contains 3% Dichloromethane at maximum)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251126 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: ICTD5492
- Purity/Analytical Methods: >95.0%(GC)
132814-91-6 / 2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene
Basic Information
CAS
132814-91-6
Multi CAS
No
Molecular Formula
C28H34S4
Molecular Weight
498.800000
Exact Mass
498.154336
SMILES
CCCCCCC1=C(SC=C1)C2=CC=C(S2)C3=CC=C(S3)C4=C(C=CS4)CCCCCC
InChI
InChI=1S/C28H34S4/c1-3-5-7-9-11-21-17-19-29-27(21)25-15-13-23(31-25)24-14-16-26(32-24)28-22(18-20-30-28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKey
MLDVGCCQHBDHDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.43
Rotatable bonds
13
H-bond acceptors
4
Molar refractivity
149.95
TPSA
113.0000
LogP / Solubility
WLOGP
11.18
MLOGP
9.87
XLogP3
11.7
Consensus LogP
10.92
Log S (ESOL)
-9.58
Class (ESOL)
Insoluble
Log S (Ali)
-11.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.74
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)
2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
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(3,3′-Difluoro-[2,2′-bithiophene]-5,5′-diyl)bis(trimethylstannane)
- CAS RN: 1619967-09-7
- Product Code: ICTD5436
- Purity/Analytical method: >98.0%(HPLC)
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