CAS RN: 671789-61-0
2,6-Bis(di-tert-butylphosphinoxy)phenylchlorohydroiridium(III)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260328 | 100mg | Out of stock | Inquiry |
- Product code: ICTB5033
- Purity/Analytical Methods: >98.0%(HPLC)
671789-61-0 / ditert-butyl-(3-ditert-butylphosphanyloxybenzene-2-id-1-yl)oxyphosphane;hydride;iridium(3+);chloride
Basic Information
CAS
671789-61-0
Multi CAS
Yes
Molecular Formula
C22H40CLIRO2P2
Molecular Weight
626.200000
Exact Mass
626.182130
InChI
InChI=1S/C22H39O2P2.ClH.Ir.H/c1-19(2,3)25(20(4,5)6)23-17-14-13-15-18(16-17)24-26(21(7,8)9)22(10,11)12;;;/h13-15H,1-12H3;1H;;/q-1;;+3;-1/p-1
InChIKey
HELSKPCZFUCUCP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
120.5
TPSA
18.46
LogP / Solubility
WLOGP
5.35
MLOGP
4.76
XLogP3
5.35
Consensus LogP
5.15
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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