![CAS 945491-51-0 Chloro(pentamethylcyclopentadienyl)[(2-pyridinyl-kN)phenyl-kC]iridum(III) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945491-51-0.gif)
CAS RN: 945491-51-0
Chloro(pentamethylcyclopentadienyl)[(2-pyridinyl-kN)phenyl-kC]iridum(III)
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260614 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS945491-51-0
- Purity/Analytical Methods: >99.0%
945491-51-0 / carbanide;chloroiridium(2+);1,2,3,4,5-pentamethylcyclopentane;2-phenylpyridine
Basic Information
CAS
945491-51-0
Multi CAS
Yes
Molecular Formula
C23H31LiRn
Molecular Weight
537.200000
Exact Mass
537.177430
InChI
InChI=1S/C11H8N.C10H20.CH3.ClH.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6-7(2)9(4)10(5)8(6)3;;;/h1-6,8-9H;6-10H,1-5H3;1H3;1H;/q-1;;-1;;+3/p-1
InChIKey
VXSWWLDLWFVXBO-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
106.6
TPSA
12.89
LogP / Solubility
WLOGP
6.87
MLOGP
6.08
XLogP3
6.87
Consensus LogP
6.61
Log S (ESOL)
-7.79
Class (ESOL)
Insoluble
Log S (Ali)
-8.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
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)
-1.12
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
2.5
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