![CAS 564450-56-2 Tetrakis[N-tetrafluorophthaloyl-(S)-tert-leucinato]dirhodium Bis(ethyl Acetate) Adduct molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/564450-56-2.gif)
CAS RN: 564450-56-2
Tetrakis[N-tetrafluorophthaloyl-(S)-tert-leucinato]dirhodium Bis(ethyl Acetate) Adduct
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- Product code: starshine_CAS564450-56-2
- Purity/Analytical Methods: >99.0%
564450-56-2 / tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate);bis(rhodium(2+))
Basic Information
CAS
564450-56-2
Multi CAS
Yes
Molecular Formula
C56F16H40N4O16Rh2
Molecular Weight
1534.700000
Exact Mass
1534.029370
InChI
InChI=1S/4C14H11F4NO4.2Rh/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
HMXMSPMVWASHKQ-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
260.1
TPSA
310.04
LogP / Solubility
WLOGP
4.01
MLOGP
3.69
XLogP3
4.01
Consensus LogP
3.9
Log S (ESOL)
-11.54
Class (ESOL)
Insoluble
Log S (Ali)
-15.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.92
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)
-9.24
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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