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CAS 1218812-56-6 N1,N1,N4,N4-tetra(pyridin-4-yl)benzene-1,4-diamine molecular structure lightbox
CAS RN: 1218812-56-6

N1,N1,N4,N4-tetra(pyridin-4-yl)benzene-1,4-diamine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250705 100mg / 250mg / 1g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS1218812-56-6
  • Purity/Analytical Methods: >99.0%
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1218812-56-6 / 1-N,1-N,4-N,4-N-tetrapyridin-4-ylbenzene-1,4-diamine

Standard CAS: 1218812-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218812-56-6
Multi CAS
No
Molecular Formula
C26H20N6
Molecular Weight
416.500000
Exact Mass
416.174945
SMILES
C1=CC(=CC=C1N(C2=CC=NC=C2)C3=CC=NC=C3)N(C4=CC=NC=C4)C5=CC=NC=C5
InChI
InChI=1S/C26H20N6/c1-2-22(32(25-9-17-29-18-10-25)26-11-19-30-20-12-26)4-3-21(1)31(23-5-13-27-14-6-23)24-7-15-28-16-8-24/h1-20H
InChIKey
NQFLBGCCIGDHLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
30
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
126.99
TPSA
58.04

LogP / Solubility

WLOGP
6.21
MLOGP
5.49
XLogP3
4.1
Consensus LogP
5.27
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.24
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)
-0.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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