CAS RN: 854275-87-9
1,2-Bis((2R,5R)-2,5-dimethylphospholano)ethane(cyclooctadiene)rhodium(I) trifluoromethanesulfonate
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS854275-87-9
- Purity/Analytical Methods: >99.0%
854275-87-9 / carbanide;(1Z,5Z)-cycloocta-1,5-diene;bis((2R,5R)-1-cyclopentyl-2,5-dimethylphospholan-1-ium);iron;rhodium(2+);tetrafluoroborate
Basic Information
CAS
854275-87-9
Multi CAS
Yes
Molecular Formula
C32H62BF4FEP2RH
Molecular Weight
754.300000
Exact Mass
754.276020
InChI
InChI=1S/2C11H21P.C8H12.2CH3.BF4.Fe.Rh/c2*1-9-7-8-10(2)12(9)11-5-3-4-6-11;1-2-4-6-8-7-5-3-1;;;2-1(3,4)5;;/h2*9-11H,3-8H2,1-2H3;1-2,7-8H,3-6H2;2*1H3;;;/q;;;3*-1;;+2/p+2/b;;2-1-,8-7-;;;;;/t2*9-,10-;;;;;;/m11....../s1
InChIKey
WCWVYKPJDRSULA-JWMOEWQUSA-P
Computed Properties
Structural Parameters
Heavy atom count
41
Fraction Csp3
0.81
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
177.22
TPSA
0.0000
LogP / Solubility
WLOGP
12.3
MLOGP
10.89
XLogP3
12.3
Consensus LogP
11.83
Log S (ESOL)
-12.13
Class (ESOL)
Insoluble
Log S (Ali)
-14.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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