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CAS 359014-72-5 Tris(phenylpyrazole)Iridium molecular structure lightbox
CAS RN: 359014-72-5

Tris(phenylpyrazole)Iridium

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  • Product code: starshine_CAS359014-72-5
  • Purity/Analytical Methods: >99.0%
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359014-72-5 / iridium(3+);tris(1-phenylpyrazole)

Standard CAS: 359014-72-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
359014-72-5
Multi CAS
Yes
Molecular Formula
C27H21IRn6
Molecular Weight
621.700000
Exact Mass
622.145690
InChI
InChI=1S/3C9H7N2.Ir/c3*1-2-5-9(6-3-1)11-8-4-7-10-11;/h3*1-5,7-8H;/q3*-1;+3
InChIKey
QTRRAHGRSMFAKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
33
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
127.2
TPSA
53.46

LogP / Solubility

WLOGP
5.01
MLOGP
4.46
XLogP3
5.01
Consensus LogP
4.83
Log S (ESOL)
-7.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.95

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
4

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