CAS RN: 2438216-59-0
2438216-59-0
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250826 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2438216-59-0
- Purity/Analytical Methods: >99.0%
2438216-59-0 / 4-[2-[3,6,8-tris[2-(4-formylphenyl)ethynyl]pyren-1-yl]ethynyl]benzaldehyde
Basic Information
CAS
2438216-59-0
Multi CAS
No
Molecular Formula
C52H26O4
Molecular Weight
714.800000
Exact Mass
714.183109
SMILES
C1=CC(=CC=C1C=O)C#CC2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C#CC6=CC=C(C=C6)C=O)C#CC7=CC=C(C=C7)C=O)C#CC8=CC=C(C=C8)C=O
InChI
InChI=1S/C52H26O4/c53-31-39-9-1-35(2-10-39)17-21-43-29-44(22-18-36-3-11-40(32-54)12-4-36)48-27-28-50-46(24-20-38-7-15-42(34-56)16-8-38)30-45(49-26-25-47(43)51(48)52(49)50)23-19-37-5-13-41(33-55)14-6-37/h1-16,25-34H
InChIKey
YMUHRYZFAYRYCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
40
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
221.38
TPSA
68.28
LogP / Solubility
WLOGP
9.43
MLOGP
8.36
XLogP3
11
Consensus LogP
9.6
Log S (ESOL)
-10.48
Class (ESOL)
Insoluble
Log S (Ali)
-12.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.62
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)
-0.38
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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![CAS 2438637-61-5 2(1H)-Pyridinone, 4-[(2,6-dichlorophenyl)thio]-3-[(1,3-dihydro-5,6-dimethoxy-2H-isoindol-2-yl)carbonyl]-6-(trifluoromethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2438637-61-5.gif)
