![CAS 2375652-88-1 4,4′,4”,4”’-[Benzene-1,2,4,5-tetrayltetrakis(ethyne-2,1-diyl)]tetraaniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2375652-88-1.gif)
CAS RN: 2375652-88-1
4,4′,4”,4”’-[Benzene-1,2,4,5-tetrayltetrakis(ethyne-2,1-diyl)]tetraaniline
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2375652-88-1
- Purity/Analytical Methods: >99.0%
2375652-88-1 / 4-[2-[2,4,5-tris[2-(4-aminophenyl)ethynyl]phenyl]ethynyl]aniline
Basic Information
CAS
2375652-88-1
Multi CAS
No
Molecular Formula
C38H26N4
Molecular Weight
538.600000
Exact Mass
538.215747
SMILES
C1=CC(=CC=C1C#CC2=CC(=C(C=C2C#CC3=CC=C(C=C3)N)C#CC4=CC=C(C=C4)N)C#CC5=CC=C(C=C5)N)N
InChI
InChI=1S/C38H26N4/c39-35-17-5-27(6-18-35)1-13-31-25-33(15-3-29-9-21-37(41)22-10-29)34(16-4-30-11-23-38(42)24-12-30)26-32(31)14-2-28-7-19-36(40)20-8-28/h5-12,17-26H,39-42H2
InChIKey
MSLWUVXIOXYPQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
30
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
173.78
TPSA
104.08
LogP / Solubility
WLOGP
5.61
MLOGP
4.98
XLogP3
7.3
Consensus LogP
5.96
Log S (ESOL)
-7.25
Class (ESOL)
Insoluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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