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CAS 171230-55-0 DOYLE DIRHODIUM CATALYST-RH2(4S-MPPIM)4 molecular structure lightbox
CAS RN: 171230-55-0

DOYLE DIRHODIUM CATALYST-RH2(4S-MPPIM)4

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250818 100mg In stock Shanghai Inquiry
Batchno.20250210 1g In stock Shanghai Inquiry
Batchno.20250921 250mg In stock Shanghai Inquiry
Batchno.20260210 25mg In stock Shanghai Inquiry
Batchno.20251102 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS171230-55-0
  • Purity/Analytical Methods: >99.0%
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171230-55-0 / tetrakis(methyl 2-oxo-1-(3-phenylpropanoyl)imidazolidin-3-ide-4-carboxylate);bis(rhodium(2+))

Standard CAS: 171230-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171230-55-0
Multi CAS
No
Molecular Formula
C56H60N8O16Rh2
Molecular Weight
1306.900000
Exact Mass
1306.223720
SMILES
COC(=O)C1CN(C(=O)[N-]1)C(=O)CCC2=CC=CC=C2.COC(=O)C1CN(C(=O)[N-]1)C(=O)CCC2=CC=CC=C2.COC(=O)C1CN(C(=O)[N-]1)C(=O)CCC2=CC=CC=C2.COC(=O)C1CN(C(=O)[N-]1)C(=O)CCC2=CC=CC=C2.[Rh+2].[Rh+2]
InChI
InChI=1S/4C14H16N2O4.2Rh/c4*1-20-13(18)11-9-16(14(19)15-11)12(17)8-7-10-5-3-2-4-6-10;;/h4*2-6,11H,7-9H2,1H3,(H,15,19);;/q;;;;2*+2/p-4
InChIKey
XWAKNHMTYMPIBY-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
24
Fraction Csp3
0.36
Rotatable bonds
16
H-bond acceptors
16
Molar refractivity
284.14
TPSA
311.12

LogP / Solubility

WLOGP
5.98
MLOGP
5.4
XLogP3
5.98
Consensus LogP
5.79
Log S (ESOL)
-10.87
Class (ESOL)
Insoluble
Log S (Ali)
-14.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.45

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
8.5

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