![CAS 693794-98-8 Iridium, tris[2-(2-pyridinyl-kN)phenyl-kC]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/693794-98-8.gif)
CAS RN: 693794-98-8
Iridium, tris[2-(2-pyridinyl-kN)phenyl-kC]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251124 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS693794-98-8
- Purity/Analytical Methods: >99.0%
693794-98-8 / iridium(3+);tris(2-phenylpyridine)
Basic Information
CAS
693794-98-8
Multi CAS
Yes
Molecular Formula
C33H24IRn3
Molecular Weight
654.800000
Exact Mass
655.159950
InChI
InChI=1S/3C11H8N.Ir/c3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3*1-6,8-9H;/q3*-1;+3
InChIKey
NSABRUJKERBGOU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
36
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
145.53
TPSA
38.67
LogP / Solubility
WLOGP
7.64
MLOGP
6.78
XLogP3
7.64
Consensus LogP
7.35
Log S (ESOL)
-9.24
Class (ESOL)
Insoluble
Log S (Ali)
-10.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.62
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)
-1.29
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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