CAS RN: 2740557-60-0
INDEX NAME NOT YET ASSIGNED
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.20251104 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2740557-60-0
- Purity/Analytical Methods: >99.0%
2740557-60-0 / 4-[4-[tris[4-(4-aminophenyl)phenyl]methyl]phenyl]aniline
Basic Information
CAS
2740557-60-0
Multi CAS
No
Molecular Formula
C49H40N4
Molecular Weight
684.900000
Exact Mass
684.325297
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N)C(C3=CC=C(C=C3)C4=CC=C(C=C4)N)(C5=CC=C(C=C5)C6=CC=C(C=C6)N)C7=CC=C(C=C7)C8=CC=C(C=C8)N
InChI
InChI=1S/C49H40N4/c50-45-25-9-37(10-26-45)33-1-17-41(18-2-33)49(42-19-3-34(4-20-42)38-11-27-46(51)28-12-38,43-21-5-35(6-22-43)39-13-29-47(52)30-14-39)44-23-7-36(8-24-44)40-15-31-48(53)32-16-40/h1-32H,50-53H2
InChIKey
NEWGBSMTHRMXHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
48
Fraction Csp3
0.02
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
224.15
TPSA
104.08
LogP / Solubility
WLOGP
11.07
MLOGP
9.8
XLogP3
10.7
Consensus LogP
10.52
Log S (ESOL)
-11.2
Class (ESOL)
Insoluble
Log S (Ali)
-13.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.96
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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