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CAS 77496-07-2 [1,1′:4′,1”:4”,1”’:4”’,1””:4””,1””’-Sexiphenyl]-4,4””’-diamine molecular structure lightbox
CAS RN: 77496-07-2

[1,1′:4′,1”:4”,1”’:4”’,1””:4””,1””’-Sexiphenyl]-4,4””’-diamine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251030 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS77496-07-2
  • Purity/Analytical Methods: >99.0%
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77496-07-2 / 4-[4-[4-[4-[4-(4-aminophenyl)phenyl]phenyl]phenyl]phenyl]aniline

Standard CAS: 77496-07-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77496-07-2
Multi CAS
No
Molecular Formula
C36H28N2
Molecular Weight
488.600000
Exact Mass
488.225249
InChI
InChI=1S/C36H28N2/c37-35-21-17-33(18-22-35)31-13-9-29(10-14-31)27-5-1-25(2-6-27)26-3-7-28(8-4-26)30-11-15-32(16-12-30)34-19-23-36(38)24-20-34/h1-24H,37-38H2
InChIKey
DUYKCJMMDVDAOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
36
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
162.45
TPSA
52.04

LogP / Solubility

WLOGP
9.19
MLOGP
8.12
XLogP3
7.8
Consensus LogP
8.37
Log S (ESOL)
-9.03
Class (ESOL)
Insoluble
Log S (Ali)
-10.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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