CAS RN: 2411859-36-2
Benzaldehyde, 4,4′,4”,4”’-(1,6-dihydro-1,3,6,8-pyrenetetrayl)tetrakis-
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.20250529 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2411859-36-2
- Purity/Analytical Methods: >99.0%
2411859-36-2 / 4-[3,6,8-tris(4-formylphenyl)-10,10c-dihydropyren-1-yl]benzaldehyde
Basic Information
CAS
2411859-36-2
Multi CAS
No
Molecular Formula
C44H28O4
Molecular Weight
620.700000
Exact Mass
620.198759
SMILES
C1C=C2C3C(=C(C=C2C4=CC=C(C=C4)C=O)C5=CC=C(C=C5)C=O)C=CC6=C(C=C(C1=C36)C7=CC=C(C=C7)C=O)C8=CC=C(C=C8)C=O
InChI
InChI=1S/C44H28O4/c45-23-27-1-9-31(10-2-27)39-21-40(32-11-3-28(24-46)4-12-32)36-19-20-38-42(34-15-7-30(26-48)8-16-34)22-41(33-13-5-29(25-47)6-14-33)37-18-17-35(39)43(36)44(37)38/h1-19,21-26,43H,20H2
InChIKey
NGUAHNMLCKTMDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
30
Fraction Csp3
0.05
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
190.21
TPSA
68.28
LogP / Solubility
WLOGP
9.41
MLOGP
8.34
XLogP3
7.2
Consensus LogP
8.32
Log S (ESOL)
-9.55
Class (ESOL)
Insoluble
Log S (Ali)
-11.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.47
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)
0.18
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
7
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