CAS RN: 2243312-96-9
4,4′-(1,6-pyrenediyl)bis-Benzaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251226 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS2243312-96-9
- Purity/Analytical Methods: >99.0%
2243312-96-9 / 4-[6-(4-formylphenyl)pyren-1-yl]benzaldehyde
Basic Information
CAS
2243312-96-9
Multi CAS
No
Molecular Formula
C30H18O2
Molecular Weight
410.500000
Exact Mass
410.130680
SMILES
C1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3)C5=CC=C(C=C5)C=O)C6=CC=C(C=C6)C=O
InChI
InChI=1S/C30H18O2/c31-17-19-1-5-21(6-2-19)25-13-9-23-12-16-28-26(22-7-3-20(18-32)4-8-22)14-10-24-11-15-27(25)29(23)30(24)28/h1-18H
InChIKey
BRCRRFATSAHBCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
28
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
131.79
TPSA
34.14
LogP / Solubility
WLOGP
7.54
MLOGP
6.66
XLogP3
7.2
Consensus LogP
7.13
Log S (ESOL)
-7.52
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.07
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)
0.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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