![CAS 1800490-20-3 [1,1′:3′,1”-Terphenyl]-4,4”-diamine, 5′-[4-amino-3,5-bis(1-methylethyl)phenyl]-3,3”,5,5”-tetrakis(1-methylethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1800490-20-3.gif)
CAS RN: 1800490-20-3
[1,1′:3′,1”-Terphenyl]-4,4”-diamine, 5′-[4-amino-3,5-bis(1-methylethyl)phenyl]-3,3”,5,5”-tetrakis(1-methylethyl)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260410 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1800490-20-3
- Purity/Analytical Methods: >99.0%
1800490-20-3 / 4-[3,5-bis[4-amino-3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)aniline
Basic Information
CAS
1800490-20-3
Multi CAS
No
Molecular Formula
C42H57N3
Molecular Weight
603.900000
Exact Mass
603.455249
SMILES
CC(C)C1=CC(=CC(=C1N)C(C)C)C2=CC(=CC(=C2)C3=CC(=C(C(=C3)C(C)C)N)C(C)C)C4=CC(=C(C(=C4)C(C)C)N)C(C)C
InChI
InChI=1S/C42H57N3/c1-22(2)34-16-31(17-35(23(3)4)40(34)43)28-13-29(32-18-36(24(5)6)41(44)37(19-32)25(7)8)15-30(14-28)33-20-38(26(9)10)42(45)39(21-33)27(11)12/h13-27H,43-45H2,1-12H3
InChIKey
YTOJQINCVIPMHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
200.52
TPSA
78.06
LogP / Solubility
WLOGP
12.17
MLOGP
10.76
XLogP3
11.5
Consensus LogP
11.48
Log S (ESOL)
-11.06
Class (ESOL)
Insoluble
Log S (Ali)
-13.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.77
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.24
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
4.5
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