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CAS 1056874-46-4 Bis(2-(3,5-dimethylphenyl)quinoline-C2,N’)(acetylacetonato)iridium(III) molecular structure lightbox
CAS RN: 1056874-46-4

Bis(2-(3,5-dimethylphenyl)quinoline-C2,N’)(acetylacetonato)iridium(III)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250123 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Chongqing 5-7 business days Inquiry
  • Product code: SSC-007402
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1056874-46-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Shanghai Inquiry

1056874-46-4 / bis(2-(3,5-dimethylphenyl)quinoline);iridium;4-oxopent-2-en-2-olate

SCHEMBL30589483

Standard CAS: 1056874-46-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1056874-46-4
Multi CAS
Yes
Molecular Formula
C39H37IrN2O2-
Molecular Weight
757.900000
Exact Mass
758.248430
SMILES
CC1=CC(=CC(=C1)C2=NC3=CC=CC=C3C=C2)C.CC1=CC(=CC(=C1)C2=NC3=CC=CC=C3C=C2)C.CC(=CC(=O)C)[O-].[Ir]
InChI
InChI=1S/2C17H15N.C5H8O2.Ir/c2*1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-4(6)3-5(2)7;/h2*3-11H,1-2H3;3,6H,1-2H3;/p-1
InChIKey
LSFVPDRBUKBHEX-UHFFFAOYSA-M
Synonyms
SCHEMBL30589483

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
32
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
177.74
TPSA
65.91

LogP / Solubility

WLOGP
8.87
MLOGP
7.88
XLogP3
8.87
Consensus LogP
8.54
Log S (ESOL)
-10.47
Class (ESOL)
Insoluble
Log S (Ali)
-12.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.31
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)
-1.04

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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