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CAS 2718219-19-1 1,1,2,2-tetrakis(4-(pyrimidin-5-yl)phenyl)ethene molecular structure lightbox
CAS RN: 2718219-19-1

1,1,2,2-tetrakis(4-(pyrimidin-5-yl)phenyl)ethene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260404 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2718219-19-1
  • Purity/Analytical Methods: >99.0%
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2718219-19-1 / 5-[4-[1,2,2-tris(4-pyrimidin-5-ylphenyl)ethenyl]phenyl]pyrimidine

Standard CAS: 2718219-19-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2718219-19-1
Multi CAS
No
Molecular Formula
C42H28N8
Molecular Weight
644.700000
Exact Mass
644.243693
SMILES
C1=CC(=CC=C1C2=CN=CN=C2)C(=C(C3=CC=C(C=C3)C4=CN=CN=C4)C5=CC=C(C=C5)C6=CN=CN=C6)C7=CC=C(C=C7)C8=CN=CN=C8
InChI
InChI=1S/C42H28N8/c1-9-33(10-2-29(1)37-17-43-25-44-18-37)41(34-11-3-30(4-12-34)38-19-45-26-46-20-38)42(35-13-5-31(6-14-35)39-21-47-27-48-22-39)36-15-7-32(8-16-36)40-23-49-28-50-24-40/h1-28H
InChIKey
UFULOEDWYAJGMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
48
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
194.89
TPSA
103.12

LogP / Solubility

WLOGP
8.52
MLOGP
7.55
XLogP3
7.6
Consensus LogP
7.89
Log S (ESOL)
-9.39
Class (ESOL)
Insoluble
Log S (Ali)
-11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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