CAS RN: 68803-79-2
TETRAKIS(TRIPHENYLACETATO)DIRHODIUM(II)
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- Product code: starshine_CAS68803-79-2
- Purity/Analytical Methods: >99.0%
68803-79-2 / bis(rhodium(2+));tetrakis(2,2,2-triphenylacetate)
Basic Information
CAS
68803-79-2
Multi CAS
Yes
Molecular Formula
C80H60O8Rh2
Molecular Weight
1355.100000
Exact Mass
1354.239810
InChI
InChI=1S/2C20H16O2.Rh/c2*21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h2*1-15H,(H,21,22);/q;;+2/p-2
InChIKey
QXGCTLAWFCYESK-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
90
Aromatic heavy atom count
72
Fraction Csp3
0.05
Rotatable bonds
16
H-bond acceptors
8
Molar refractivity
336.86
TPSA
160.52
LogP / Solubility
WLOGP
11.08
MLOGP
9.89
XLogP3
11.08
Consensus LogP
10.68
Log S (ESOL)
-14.76
Class (ESOL)
Insoluble
Log S (Ali)
-18.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.58
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
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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