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CAS 53158-83-1 9,10-BIS(PHENYLETHYNYL)-2-ETHYLANTHRACENE molecular structure lightbox
CAS RN: 53158-83-1

9,10-BIS(PHENYLETHYNYL)-2-ETHYLANTHRACENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260116 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS53158-83-1
  • Purity/Analytical Methods: >99.0%
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53158-83-1 / 2-ethyl-9,10-bis(2-phenylethynyl)anthracene

Standard CAS: 53158-83-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53158-83-1
Multi CAS
No
Molecular Formula
C32H22
Molecular Weight
406.500000
Exact Mass
406.172151
InChI
InChI=1S/C32H22/c1-2-24-17-20-31-29(21-18-25-11-5-3-6-12-25)27-15-9-10-16-28(27)30(32(31)23-24)22-19-26-13-7-4-8-14-26/h3-17,20,23H,2H2,1H3
InChIKey
KXTNQYWZDLPDLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
26
Fraction Csp3
0.06
Rotatable bonds
1
Molar refractivity
135.68
TPSA
0.0000

LogP / Solubility

WLOGP
7.36
MLOGP
6.5
XLogP3
9.3
Consensus LogP
7.72
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.02

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
3.5

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