![CAS 2559708-42-6 “4,4′,4″”,4″”‘-([9,9′-bicarbazole]-3,3′,6,6’-tetrayl)tetraaniline” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2559708-42-6.gif)
CAS RN: 2559708-42-6
“4,4′,4″”,4″”‘-([9,9′-bicarbazole]-3,3′,6,6’-tetrayl)tetraaniline”
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.20260601 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Chongqing | Inquiry |
- Product code: starshine_CAS2559708-42-6
- Purity/Analytical Methods: >99.0%
2559708-42-6 / 4-[6-(4-aminophenyl)-9-[3,6-bis(4-aminophenyl)carbazol-9-yl]carbazol-3-yl]aniline
Basic Information
CAS
2559708-42-6
Multi CAS
No
Molecular Formula
C48H36N6
Molecular Weight
696.800000
Exact Mass
696.300145
SMILES
C1=CC(=CC=C1C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=C(C=C5)N)N6C7=C(C=C(C=C7)C8=CC=C(C=C8)N)C9=C6C=CC(=C9)C1=CC=C(C=C1)N)N
InChI
InChI=1S/C48H36N6/c49-37-13-1-29(2-14-37)33-9-21-45-41(25-33)42-26-34(30-3-15-38(50)16-4-30)10-22-46(42)53(45)54-47-23-11-35(31-5-17-39(51)18-6-31)27-43(47)44-28-36(12-24-48(44)54)32-7-19-40(52)20-8-32/h1-28H,49-52H2
InChIKey
FCLCXBZRRFKRGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
50
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
229.08
TPSA
113.94
LogP / Solubility
WLOGP
11.21
MLOGP
9.92
XLogP3
10.6
Consensus LogP
10.58
Log S (ESOL)
-11.58
Class (ESOL)
Insoluble
Log S (Ali)
-13.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.09
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)
0.99
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
7.5
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