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CAS 170165-85-2 4,4′-(5′-(4-(pyridin-4-yl)phenyl)-[1,1′:3′,1”-terphenyl]-4,4”-diyl)dipyridine molecular structure lightbox
CAS RN: 170165-85-2

4,4′-(5′-(4-(pyridin-4-yl)phenyl)-[1,1′:3′,1”-terphenyl]-4,4”-diyl)dipyridine

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250227 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS170165-85-2
  • Purity/Analytical Methods: >99.0%
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170165-85-2 / 4-[4-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]phenyl]pyridine

Standard CAS: 170165-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170165-85-2
Multi CAS
No
Molecular Formula
C39H27N3
Molecular Weight
537.600000
Exact Mass
537.220498
SMILES
C1=CC(=CC=C1C2=CC=NC=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)C5=CC=NC=C5)C6=CC=C(C=C6)C7=CC=NC=C7
InChI
InChI=1S/C39H27N3/c1-7-31(8-2-28(1)34-13-19-40-20-14-34)37-25-38(32-9-3-29(4-10-32)35-15-21-41-22-16-35)27-39(26-37)33-11-5-30(6-12-33)36-17-23-42-24-18-36/h1-27H
InChIKey
XRTUXVZLHGFVTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
42
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
172.44
TPSA
38.67

LogP / Solubility

WLOGP
9.87
MLOGP
8.73
XLogP3
8.5
Consensus LogP
9.03
Log S (ESOL)
-9.74
Class (ESOL)
Insoluble
Log S (Ali)
-11.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.07
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.01

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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