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CAS 1240249-29-9 Tris[(4-n-hexylphenyl)isoquinoline]iridium (III) molecular structure lightbox
CAS RN: 1240249-29-9

Tris[(4-n-hexylphenyl)isoquinoline]iridium (III)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1240249-29-9
  • Purity/Analytical Methods: >99.0%
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1240249-29-9 / tris(1-(4-hexylphenyl)isoquinoline);iridium(3+)

Standard CAS: 1240249-29-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1240249-29-9
Multi CAS
No
Molecular Formula
C63H69IrN3+3
Molecular Weight
1060.500000
Exact Mass
1060.512070
SMILES
CCCCCCC1=CC=C(C=C1)C2=NC=CC3=CC=CC=C32.CCCCCCC1=CC=C(C=C1)C2=NC=CC3=CC=CC=C32.CCCCCCC1=CC=C(C=C1)C2=NC=CC3=CC=CC=C32.[Ir+3]
InChI
InChI=1S/3C21H23N.Ir/c3*1-2-3-4-5-8-17-11-13-19(14-12-17)21-20-10-7-6-9-18(20)15-16-22-21;/h3*6-7,9-16H,2-5,8H2,1H3;/q;;;+3
InChIKey
LDQKTTFIGYWRIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
48
Fraction Csp3
0.29
Rotatable bonds
18
H-bond acceptors
3
Molar refractivity
285.07
TPSA
38.67

LogP / Solubility

WLOGP
18.07
MLOGP
16.01
XLogP3
18.07
Consensus LogP
17.38
Log S (ESOL)
-17.14
Class (ESOL)
Insoluble
Log S (Ali)
-21.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.71
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)
3.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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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