![CAS 249609-49-2 4,4′-Bis[di(3,5-xylyl)amino]-4”-phenyltriphenylamine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b2269-jpgcontextbwfzdgvyfhjvb3r8ndm5mzj8aw1hz2uvanblz3xomjqvagrllzg5mjg4mti3otm4odyvqjiynjkuanbnfdkymjkyndmwngy1yzlkmwm3odkwm2iwnjrmogy2odjkmzk5yzdmndyxymewyznjzty4njczmzkxyjyzyznhywm.jpeg)
CAS RN: 249609-49-2
4,4′-Bis[di(3,5-xylyl)amino]-4”-phenyltriphenylamine
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.20250526 | 25mg | In stock | Shanghai | Inquiry |
- Product code: ICTB2269
- Purity/Analytical Methods: >98.0%(HPLC)
249609-49-2 / 4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
Basic Information
CAS
249609-49-2
Multi CAS
No
Molecular Formula
C56H53N3
Molecular Weight
768.000000
Exact Mass
767.423949
SMILES
CC1=CC(=CC(=C1)N(C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)N(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C
InChI
InChI=1S/C56H53N3/c1-38-26-39(2)31-53(30-38)58(54-32-40(3)27-41(4)33-54)51-22-18-49(19-23-51)57(48-16-14-47(15-17-48)46-12-10-9-11-13-46)50-20-24-52(25-21-50)59(55-34-42(5)28-43(6)35-55)56-36-44(7)29-45(8)37-56/h9-37H,1-8H3
InChIKey
XPHQVAAGYDLYOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
48
Fraction Csp3
0.14
Rotatable bonds
10
H-bond acceptors
3
Molar refractivity
253.82
TPSA
9.72
LogP / Solubility
WLOGP
16.23
MLOGP
14.35
XLogP3
16.2
Consensus LogP
15.59
Log S (ESOL)
-14.77
Class (ESOL)
Insoluble
Log S (Ali)
-17.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.32
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)
4.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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