![CAS 1643848-14-9 [1,1′:4′,1”-Terphenyl]-4,4”-diamine, N4,N4”-bis[4-(2-benzoxazolyl)phenyl]-N4,N4”-diphenyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1643848-14-9.gif)
CAS RN: 1643848-14-9
[1,1′:4′,1”-Terphenyl]-4,4”-diamine, N4,N4”-bis[4-(2-benzoxazolyl)phenyl]-N4,N4”-diphenyl-
- Product code: SSC-071809
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1643848-14-9 / N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
Basic Information
CAS
1643848-14-9
Multi CAS
No
Molecular Formula
C56H38N4O2
Molecular Weight
798.900000
Exact Mass
798.299476
SMILES
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)C9=CC=C(C=C9)C1=NC2=CC=CC=C2O1
InChI
InChI=1S/C56H38N4O2/c1-3-11-45(12-4-1)59(49-35-27-43(28-36-49)55-57-51-15-7-9-17-53(51)61-55)47-31-23-41(24-32-47)39-19-21-40(22-20-39)42-25-33-48(34-26-42)60(46-13-5-2-6-14-46)50-37-29-44(30-38-50)56-58-52-16-8-10-18-54(52)62-56/h1-38H
InChIKey
FDSCEJGDVXMGCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
60
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
252.69
TPSA
58.54
LogP / Solubility
WLOGP
15.58
MLOGP
13.78
XLogP3
14.7
Consensus LogP
14.69
Log S (ESOL)
-14.66
Class (ESOL)
Insoluble
Log S (Ali)
-17.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.98
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)
3.47
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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