CAS RN: 1867114-28-0
Tris(acetonitrile)(1,2,3,4,5,6-η)-1-methyl-4-(1-methylethyl)benzene Ruthenium(2+)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260420 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1867114-28-0
- Purity/Analytical Methods: >99.0%
1867114-28-0 / tris(acetonitrile);bis(antimony(5+));1-methyl-4-propan-2-ylcyclohexa-1,2,3-trien-5-yne;ruthenium(2+);dodecafluoride
Basic Information
CAS
1867114-28-0
Multi CAS
No
Molecular Formula
C16H19F12N3RuSb2
Molecular Weight
825.900000
Exact Mass
826.851100
SMILES
CC#N.CC#N.CC#N.CC1=C=C=C(C#C1)C(C)C.[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[F-].[Ru+2].[Sb+5].[Sb+5]
InChI
InChI=1S/C10H10.3C2H3N.12FH.Ru.2Sb/c1-8(2)10-6-4-9(3)5-7-10;3*1-2-3;;;;;;;;;;;;;;;/h8H,1-3H3;3*1H3;12*1H;;;/q;;;;;;;;;;;;;;;;+2;2*+5/p-12
InChIKey
VTGOEDCXQNFZOM-UHFFFAOYSA-B
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
87.71
TPSA
71.37
LogP / Solubility
WLOGP
-32.84
MLOGP
-28.82
XLogP3
-32.84
Consensus LogP
-31.5
Log S (ESOL)
15.79
Class (ESOL)
Highly soluble
Log S (Ali)
17.38
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
22.11
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-31.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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