CAS RN: 18772-58-2
1,3,5-tris((trimethylsilyl)ethynyl)benzene
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS18772-58-2
- Purity/Analytical Methods: >99.0%
18772-58-2 / 2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
Basic Information
CAS
18772-58-2
Multi CAS
No
Molecular Formula
C21H30Si3
Molecular Weight
366.700000
Exact Mass
366.165531
SMILES
C[Si](C)(C)C#CC1=CC(=CC(=C1)C#C[Si](C)(C)C)C#C[Si](C)(C)C
InChI
InChI=1S/C21H30Si3/c1-22(2,3)13-10-19-16-20(11-14-23(4,5)6)18-21(17-19)12-15-24(7,8)9/h16-18H,1-9H3
InChIKey
VVTLQYQLVFNQBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
Molar refractivity
117.11
TPSA
0.0000
LogP / Solubility
WLOGP
5.37
MLOGP
4.75
XLogP3
5.37
Consensus LogP
5.16
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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