![CAS 2635339-90-9 Tetrakis[N-tetrafluorophthaloyl-(S)-tert-leucinato]dirhodium Bis(ethyl Acetate) Adduct molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2635339-90-9.gif)
CAS RN: 2635339-90-9
Tetrakis[N-tetrafluorophthaloyl-(S)-tert-leucinato]dirhodium Bis(ethyl Acetate) Adduct
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS2635339-90-9
- Purity/Analytical Methods: >99.0%
2635339-90-9 / tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoate);ethyl acetate;bis(rhodium(2+))
Basic Information
CAS
2635339-90-9
Multi CAS
No
Molecular Formula
C64H56F16N4O20Rh2
Molecular Weight
1710.900000
Exact Mass
1710.134230
SMILES
CCOC(=O)C.CCOC(=O)C.CC(C)(C)C(C(=O)[O-])N1C(=O)C2=C(C1=O)C(=C(C(=C2F)F)F)F.CC(C)(C)C(C(=O)[O-])N1C(=O)C2=C(C1=O)C(=C(C(=C2F)F)F)F.CC(C)(C)C(C(=O)[O-])N1C(=O)C2=C(C1=O)C(=C(C(=C2F)F)F)F.CC(C)(C)C(C(=O)[O-])N1C(=O)C2=C(C1=O)C(=C(C(=C2F)F)F)F.[Rh+2].[Rh+2]
InChI
InChI=1S/4C14H11F4NO4.2C4H8O2.2Rh/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;2*1-3-6-4(2)5;;/h4*10H,1-3H3,(H,22,23);2*3H2,1-2H3;;/q;;;;;;2*+2/p-4
InChIKey
DDKYCFQQZZFKSK-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
106
Aromatic heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
20
Molar refractivity
304.71
TPSA
362.64
LogP / Solubility
WLOGP
5.15
MLOGP
4.71
XLogP3
5.15
Consensus LogP
5
Log S (ESOL)
-13.2
Class (ESOL)
Insoluble
Log S (Ali)
-17.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.25
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)
-9.5
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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![CAS 2639939-72-1 1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin, 4,4,8,8-tetrakis(3,5-diethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-, (3aS,8aS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2639939-72-1.gif)
