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CAS 1228537-80-1 Ir(mphmq)2(tmd) molecular structure lightbox
CAS RN: 1228537-80-1

Ir(mphmq)2(tmd)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1228537-80-1
  • Purity/Analytical Methods: >99.0%
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1228537-80-1 / bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methylquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

Standard CAS: 1228537-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228537-80-1
Multi CAS
No
Molecular Formula
C47H52IrN2O2-2
Molecular Weight
869.100000
Exact Mass
869.365800
SMILES
CC1=CC(=[C-]C(=C1)C2=NC3=CC=CC=C3C(=C2)C)C.CC1=CC(=[C-]C(=C1)C2=NC3=CC=CC=C3C(=C2)C)C.CC(C)(C)/C(=C/C(=O)C(C)(C)C)/O.[Ir]
InChI
InChI=1S/2C18H16N.C11H20O2.Ir/c2*1-12-8-13(2)10-15(9-12)18-11-14(3)16-6-4-5-7-17(16)19-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*4-9,11H,1-3H3;7,12H,1-6H3;/q2*-1;;/b;;8-7-;
InChIKey
NZIALLIBXKDEMW-JKSWPDJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
32
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
215.08
TPSA
63.08

LogP / Solubility

WLOGP
12.34
MLOGP
10.94
XLogP3
12.34
Consensus LogP
11.87
Log S (ESOL)
-13.26
Class (ESOL)
Insoluble
Log S (Ali)
-15.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.91
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)
0.74

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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