CAS RN: 52654-27-0
Bis(ethylene)2,4-pentanedianatoIridium(I)
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS52654-27-0
- Purity/Analytical Methods: >99.0%
52654-27-0 / acetylene;iridium;4-oxopent-2-en-2-olate
Basic Information
CAS
52654-27-0
Multi CAS
No
Molecular Formula
C9H11IRO2
Molecular Weight
343.400000
Exact Mass
344.038830
InChI
InChI=1S/C5H8O2.2C2H2.Ir/c1-4(6)3-5(2)7;2*1-2;/h3,6H,1-2H3;2*1-2H;/p-1
InChIKey
KMOUOQHSEKSVNC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.22
TPSA
40.13
LogP / Solubility
WLOGP
0.34
MLOGP
0.31
XLogP3
0.34
Consensus LogP
0.33
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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