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CAS 1258964-48-5 Chloro(pentaMethylcyclopentadienyl){5-Methoxy-2-{1-[(4-Methoxyphenyl)iMino-kN]ethyl}phenyl-kC}iridiuM(III), 99% Iridicycle-MeO molecular structure lightbox
CAS RN: 1258964-48-5

Chloro(pentaMethylcyclopentadienyl){5-Methoxy-2-{1-[(4-Methoxyphenyl)iMino-kN]ethyl}phenyl-kC}iridiuM(III), 99% Iridicycle-MeO

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250423 100mg In stock Shanghai Inquiry
Batchno.20260208 1g In stock Shanghai Inquiry
Batchno.20250315 250mg In stock Shanghai Inquiry
Batchno.20250623 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1258964-48-5
  • Purity/Analytical Methods: >99.0%
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1258964-48-5 / Chloro(pentaMethylcyclopentadienyl){5-Methoxy-2-{1-[(4-Methoxyphenyl)iMino-kN]ethyl}phenyl-kC}iridiuM(III), 99% Iridicycle-MeO

Standard CAS: 1258964-48-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1258964-48-5
Multi CAS
No
Molecular Formula
C26H32ClIrNO2
Molecular Weight
618.200000
Exact Mass
618.175080
SMILES
C[C]1[C]([C]([C]([C]1C)C)C)C.CC(C1=[C-]C=C(C=C1)OC)[N-]C2=CC=C(C=C2)OC.Cl[Ir+2]
InChI
InChI=1S/C16H17NO2.C10H15.ClH.Ir/c1-12(13-4-8-15(18-2)9-5-13)17-14-6-10-16(19-3)11-7-14;1-6-7(2)9(4)10(5)8(6)3;;/h4,6-12H,1-3H3;1-5H3;1H;/q-2;;;+3/p-1
InChIKey
PACNBAZCIOJTPD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
126.7
TPSA
32.56

LogP / Solubility

WLOGP
7.93
MLOGP
7.03
XLogP3
7.93
Consensus LogP
7.63
Log S (ESOL)
-8.62
Class (ESOL)
Insoluble
Log S (Ali)
-10.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.86
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)
-0.86

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
3

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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