![CAS 167218-46-4 N,N’-Diphenyl-N,N’-bis[4′-(diphenylamino)biphenyl-4-yl]benzidine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d4863-jpgcontextbwfzdgvyfhjvb3r8mziznzh8aw1hz2uvanblz3xonmuvadkwlzg5mzaznduxnty2mzgvrdq4njmuanbnfge2zjjkm2e4otniymvhogfmoda4ngq3ndnmzwu0ndnlymfjmzi5mtm2zjc1ntdhndg3oguzowfizjjizjbmmjg.jpeg)
CAS RN: 167218-46-4
N,N’-Diphenyl-N,N’-bis[4′-(diphenylamino)biphenyl-4-yl]benzidine
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: ICTD4863
- Purity/Analytical Methods: >98.0%(HPLC)(N)
167218-46-4 / N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
Basic Information
CAS
167218-46-4
Multi CAS
No
Molecular Formula
C72H54N4
Molecular Weight
975.200000
Exact Mass
974.434848
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=CC=C(C=C6)C7=CC=C(C=C7)N(C8=CC=CC=C8)C9=CC=C(C=C9)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C72H54N4/c1-7-19-61(20-8-1)73(62-21-9-2-10-22-62)67-43-31-55(32-44-67)57-35-47-69(48-36-57)75(65-27-15-5-16-28-65)71-51-39-59(40-52-71)60-41-53-72(54-42-60)76(66-29-17-6-18-30-66)70-49-37-58(38-50-70)56-33-45-68(46-34-56)74(63-23-11-3-12-24-63)64-25-13-4-14-26-64/h1-54H
InChIKey
WLLRHFOXFKWDMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
76
Aromatic heavy atom count
72
Rotatable bonds
15
H-bond acceptors
4
Molar refractivity
321.48
TPSA
12.96
LogP / Solubility
WLOGP
20.57
MLOGP
18.19
XLogP3
19.8
Consensus LogP
19.52
Log S (ESOL)
-18.55
Class (ESOL)
Insoluble
Log S (Ali)
-22.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.87
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)
5.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
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