CAS RN: 1173886-71-9
(Acetylacetonato)bis(2-phenylquinoline-C2,N’)iridium(III)
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250916 | 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTA3149
- Purity/Analytical Methods: >97.0%(HPLC)
1173886-71-9 / 4-hydroxypent-3-en-2-one;iridium;bis(2-phenylquinoline)
Basic Information
CAS
1173886-71-9
Multi CAS
Yes
Molecular Formula
C35H28IrN2O2-2
Molecular Weight
700.800000
Exact Mass
701.178000
SMILES
CC(=CC(=O)C)O.C1=CC=C([C-]=C1)C2=NC3=CC=CC=C3C=C2.C1=CC=C([C-]=C1)C2=NC3=CC=CC=C3C=C2.[Ir]
InChI
InChI=1S/2C15H10N.C5H8O2.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-4(6)3-5(2)7;/h2*1-6,8-11H;3,6H,1-2H3;/q2*-1;;
InChIKey
MUXRGFSBMYEYSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
159.1
TPSA
63.08
LogP / Solubility
WLOGP
8.44
MLOGP
7.49
XLogP3
8.44
Consensus LogP
8.12
Log S (ESOL)
-9.9
Class (ESOL)
Insoluble
Log S (Ali)
-11.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.58
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
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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