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CAS 252238-71-4 4,4”-diethynyl-3′,4′,5′,6′-tetrakis(4-ethynylphenyl)-1,1′:2′,1”-Terphenyl molecular structure lightbox
CAS RN: 252238-71-4

4,4”-diethynyl-3′,4′,5′,6′-tetrakis(4-ethynylphenyl)-1,1′:2′,1”-Terphenyl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS252238-71-4
  • Purity/Analytical Methods: >99.0%
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252238-71-4 / 1,2,3,4,5,6-hexakis(4-ethynylphenyl)benzene

Standard CAS: 252238-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252238-71-4
Multi CAS
No
Molecular Formula
C54H30
Molecular Weight
678.800000
Exact Mass
678.234751
SMILES
C#CC1=CC=C(C=C1)C2=C(C(=C(C(=C2C3=CC=C(C=C3)C#C)C4=CC=C(C=C4)C#C)C5=CC=C(C=C5)C#C)C6=CC=C(C=C6)C#C)C7=CC=C(C=C7)C#C
InChI
InChI=1S/C54H30/c1-7-37-13-25-43(26-14-37)49-50(44-27-15-38(8-2)16-28-44)52(46-31-19-40(10-4)20-32-46)54(48-35-23-42(12-6)24-36-48)53(47-33-21-41(11-5)22-34-47)51(49)45-29-17-39(9-3)18-30-45/h1-6,13-36H
InChIKey
RIQNCWADMZKTFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
42
Rotatable bonds
6
Molar refractivity
226.67
TPSA
0.0000

LogP / Solubility

WLOGP
11.58
MLOGP
10.24
XLogP3
13.2
Consensus LogP
11.67
Log S (ESOL)
-11.52
Class (ESOL)
Insoluble
Log S (Ali)
-13.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.4
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)
1.36

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

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