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CAS 102525-11-1 1,5-CYCLOOCTADIENE(H5-INDENYL)IRIDIUM (I) molecular structure lightbox
CAS RN: 102525-11-1

1,5-CYCLOOCTADIENE(H5-INDENYL)IRIDIUM (I)

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  • Product code: starshine_CAS102525-11-1
  • Purity/Analytical Methods: >99.0%
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102525-11-1 / 1,5-CYCLOOCTADIENE(H5-INDENYL)IRIDIUM (I)

(1,5-Cyclooctadiene)-eta5-indenyl)iridium(I) | RefChem:391462 | 988-204-4

Standard CAS: 102525-11-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102525-11-1
Multi CAS
Yes
Molecular Formula
C17H19Ir
Molecular Weight
415.550000
Exact Mass
416.111600
SMILES
C1/C=C\CC/C=C\C1.C1=CC=C2C(=C1)C=C[CH]2.[Ir]
InChI
InChI=1S/C9H7.C8H12.Ir/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-8-7-5-3-1;/h1-7H;1-2,7-8H,3-6H2;/b;2-1-,8-7-;
InChIKey
YLWHBOFZCLHZHQ-GHDUESPLSA-N
Synonyms
(1,5-Cyclooctadiene)-eta5-indenyl)iridium(I) RefChem:391462 988-204-4 1,5-cyclooctadiene(H5-indenyl)iridium (I) (1Z,5Z)-cycloocta-1,5-diene;indene;iridium

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.24
Molar refractivity
75.63
TPSA
0.0000

LogP / Solubility

WLOGP
4.94
MLOGP
4.37
XLogP3
4.94
Consensus LogP
4.75
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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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