CAS RN: 1350742-68-5
2,2′,2”-(1,3,5-Benzenetriyl)tris[4-(4-pyridinyl)quinoline
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260608 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1350742-68-5
- Purity/Analytical Methods: >99.0%
1350742-68-5 / 2-[3,5-bis(4-pyridin-4-ylquinolin-2-yl)phenyl]-4-pyridin-4-ylquinoline
Basic Information
CAS
1350742-68-5
Multi CAS
No
Molecular Formula
C48H30N6
Molecular Weight
690.800000
Exact Mass
690.253195
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=CC(=C3)C4=NC5=CC=CC=C5C(=C4)C6=CC=NC=C6)C7=NC8=CC=CC=C8C(=C7)C9=CC=NC=C9)C1=CC=NC=C1
InChI
InChI=1S/C48H30N6/c1-4-10-43-37(7-1)40(31-13-19-49-20-14-31)28-46(52-43)34-25-35(47-29-41(32-15-21-50-22-16-32)38-8-2-5-11-44(38)53-47)27-36(26-34)48-30-42(33-17-23-51-24-18-33)39-9-3-6-12-45(39)54-48/h1-30H
InChIKey
JTRLIYPGUAYPND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
54
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
218.35
TPSA
77.34
LogP / Solubility
WLOGP
11.52
MLOGP
10.19
XLogP3
9.4
Consensus LogP
10.37
Log S (ESOL)
-11.72
Class (ESOL)
Insoluble
Log S (Ali)
-13.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.43
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)
1.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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