![CAS 1640978-33-1 2,6-bis[4-(diphenylamino)phenyl]- 9,10-Anthracenedione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1640978-33-1.gif)
CAS RN: 1640978-33-1
2,6-bis[4-(diphenylamino)phenyl]- 9,10-Anthracenedione
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260626 | 100mg / 500mg / 1g | Confirm by inquiry | Shanghai, Hebei | 5-7 business days | Inquiry |
- Product code: starshine_CAS1640978-33-1
- Purity/Analytical Methods: >99.0%
1640978-33-1 / 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
Basic Information
CAS
1640978-33-1
Multi CAS
No
Molecular Formula
C50H34N2O2
Molecular Weight
694.800000
Exact Mass
694.262028
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC5=C(C=C4)C(=O)C6=C(C5=O)C=CC(=C6)C7=CC=C(C=C7)N(C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C50H34N2O2/c53-49-46-32-26-38(36-23-29-44(30-24-36)52(41-17-9-3-10-18-41)42-19-11-4-12-20-42)34-48(46)50(54)45-31-25-37(33-47(45)49)35-21-27-43(28-22-35)51(39-13-5-1-6-14-39)40-15-7-2-8-16-40/h1-34H
InChIKey
NFOXDINRRDSYIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
48
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
219.99
TPSA
40.62
LogP / Solubility
WLOGP
12.74
MLOGP
11.27
XLogP3
12.6
Consensus LogP
12.2
Log S (ESOL)
-12.3
Class (ESOL)
Insoluble
Log S (Ali)
-14.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.71
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)
2.08
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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