![CAS 2411406-15-8 5′,5”-bis(4-aminophenyl)-[1,1′:3′,1”:3”,1”’-quaterphenyl]-4,4”’-diamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2411406-15-8.gif)
CAS RN: 2411406-15-8
5′,5”-bis(4-aminophenyl)-[1,1′:3′,1”:3”,1”’-quaterphenyl]-4,4”’-diamine
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2411406-15-8
- Purity/Analytical Methods: >99.0%
2411406-15-8 / 4-[3-(4-aminophenyl)-5-[3,5-bis(4-aminophenyl)phenyl]phenyl]aniline
Basic Information
CAS
2411406-15-8
Multi CAS
No
Molecular Formula
C36H30N4
Molecular Weight
518.600000
Exact Mass
518.247047
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)N)C5=CC=C(C=C5)N)C6=CC=C(C=C6)N)N
InChI
InChI=1S/C36H30N4/c37-33-9-1-23(2-10-33)27-17-28(24-3-11-34(38)12-4-24)20-31(19-27)32-21-29(25-5-13-35(39)14-6-25)18-30(22-32)26-7-15-36(40)16-8-26/h1-22H,37-40H2
InChIKey
JLNAABCOOXPFPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
171.27
TPSA
104.08
LogP / Solubility
WLOGP
8.35
MLOGP
7.39
XLogP3
7.3
Consensus LogP
7.68
Log S (ESOL)
-8.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.56
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)
0.04
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
5.5
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