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CAS 741259-14-3 1,1,2,2-tetrakis(4-(2-(trimethylsilyl)ethynyl)phenyl)ethene molecular structure lightbox
CAS RN: 741259-14-3

1,1,2,2-tetrakis(4-(2-(trimethylsilyl)ethynyl)phenyl)ethene

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  • Product code: starshine_CAS741259-14-3
  • Purity/Analytical Methods: >99.0%
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741259-14-3 / trimethyl-[2-[4-[1,2,2-tris[4-(2-trimethylsilylethynyl)phenyl]ethenyl]phenyl]ethynyl]silane

Standard CAS: 741259-14-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
741259-14-3
Multi CAS
No
Molecular Formula
C46H52Si4
Molecular Weight
717.200000
Exact Mass
716.314608
InChI
InChI=1S/C46H52Si4/c1-47(2,3)33-29-37-13-21-41(22-14-37)45(42-23-15-38(16-24-42)30-34-48(4,5)6)46(43-25-17-39(18-26-43)31-35-49(7,8)9)44-27-19-40(20-28-44)32-36-50(10,11)12/h13-28H,1-12H3
InChIKey
LHIFLPVTCYDHTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
4
Molar refractivity
231.68
TPSA
0.0000

LogP / Solubility

WLOGP
11.61
MLOGP
10.28
XLogP3
11.61
Consensus LogP
11.17
Log S (ESOL)
-11.69
Class (ESOL)
Insoluble
Log S (Ali)
-13.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.44
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)
1.15

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
4.5

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