![CAS 800394-58-5 Tris[2-(p-tolyl)pyridine]iridium(III) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/800394-58-5.gif)
CAS RN: 800394-58-5
Tris[2-(p-tolyl)pyridine]iridium(III)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS800394-58-5
- Purity/Analytical Methods: >99.0%
800394-58-5 / iridium(3+);tris(2-(4-methylbenzene-6-id-1-yl)pyridine)
Basic Information
CAS
800394-58-5
Multi CAS
Yes
Molecular Formula
C36H30IRn3
Molecular Weight
696.900000
Exact Mass
697.206900
InChI
InChI=1S/3C12H10N.Ir/c3*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h3*2-7,9H,1H3;/q3*-1;+3
InChIKey
KDWBDFNGFJZGNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
36
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
159.74
TPSA
38.67
LogP / Solubility
WLOGP
8.57
MLOGP
7.6
XLogP3
8.57
Consensus LogP
8.25
Log S (ESOL)
-10.03
Class (ESOL)
Insoluble
Log S (Ali)
-11.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.66
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)
-0.89
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
5.5
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