CAS RN: 2289758-98-9
4,4′,4”-(benzene-1,3,5-triyltris(ethyne-2,1-diyl))tribenzaldehyde
Product Availability
Choose a grade to view its available package options.
7 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250130 | 100mg | In stock | Shanghai, Wuhan, Chengdu | Inquiry |
| Batchno.20250220 | 10g | Out of stock | Inquiry | |
| Batchno.20251102 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250624 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250921 | 5g | In stock | Shenzhen, Chengdu | Inquiry |
- Product code: starshine_CAS2289758-98-9
- Purity/Analytical Methods: >99.0%
2289758-98-9 / 4-[2-[3,5-bis[2-(4-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
Basic Information
CAS
2289758-98-9
Multi CAS
No
Molecular Formula
C33H18O3
Molecular Weight
462.500000
Exact Mass
462.125594
SMILES
C1=CC(=CC=C1C=O)C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)C=O)C#CC4=CC=C(C=C4)C=O
InChI
InChI=1S/C33H18O3/c34-22-28-10-1-25(2-11-28)7-16-31-19-32(17-8-26-3-12-29(23-35)13-4-26)21-33(20-31)18-9-27-5-14-30(24-36)15-6-27/h1-6,10-15,19-24H
InChIKey
RSQZINMBNWLMKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
139.87
TPSA
51.21
LogP / Solubility
WLOGP
5.32
MLOGP
4.72
XLogP3
6.4
Consensus LogP
5.48
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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