CAS RN: 2055540-61-7
UltraCat (contains 5% Nitromethane at maximum)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260224 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTU0141
- Purity/Analytical Methods: >90.0%(HPLC)
2055540-61-7 / dichloro-(3-phenylinden-1-ylidene)ruthenium;bis(1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide)
Basic Information
CAS
2055540-61-7
Multi CAS
No
Molecular Formula
C61H68Cl2N2Ru
Molecular Weight
1001.200000
Exact Mass
1000.380296
SMILES
CCC1=C(C(=CC=C1)CC)[N+]2=[C-]C(CC2(C)C)(C)C3=CC=CC=C3.CCC1=C(C(=CC=C1)CC)[N+]2=[C-]C(CC2(C)C)(C)C3=CC=CC=C3.C1=CC=C(C=C1)C2=CC(=[Ru](Cl)Cl)C3=CC=CC=C32
InChI
InChI=1S/2C23H29N.C15H10.2ClH.Ru/c2*1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*8-15H,6-7,16H2,1-5H3;1-9,11H;2*1H;/q;;;;;+2/p-2
InChIKey
ZANUCKOEQXDWRL-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
36
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
281.01
TPSA
6.02
LogP / Solubility
WLOGP
15.66
MLOGP
13.88
XLogP3
15.66
Consensus LogP
15.07
Log S (ESOL)
-15.73
Class (ESOL)
Insoluble
Log S (Ali)
-19.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.29
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
8
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