![CAS 515876-71-8 Tetrakis[N-tetrachlorophthaloyl-(S)-tert-leucinato]dirhodium Bis(ethyl Acetate) Adduct molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/515876-71-8.gif)
CAS RN: 515876-71-8
Tetrakis[N-tetrachlorophthaloyl-(S)-tert-leucinato]dirhodium Bis(ethyl Acetate) Adduct
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS515876-71-8
- Purity/Analytical Methods: >99.0%
515876-71-8 / tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate);bis(rhodium(2+))
Basic Information
CAS
515876-71-8
Multi CAS
Yes
Molecular Formula
C56H40CL16N4O16RH2
Molecular Weight
1798.000000
Exact Mass
1797.544760
InChI
InChI=1S/4C14H11Cl4NO4.2Rh/c4*1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15;;/h4*10H,1-3H3,(H,22,23);;/q;;;;2*+2/p-4
InChIKey
VOPFDGCIUABLIB-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
94
Aromatic heavy atom count
24
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
16
Molar refractivity
340.93
TPSA
310.04
LogP / Solubility
WLOGP
12.24
MLOGP
10.96
XLogP3
12.24
Consensus LogP
11.81
Log S (ESOL)
-18.36
Class (ESOL)
Insoluble
Log S (Ali)
-23.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.46
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)
-5
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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