![CAS 1666141-34-9 Ruthenium, bis(2,2′-bipyridine-κN1,κN1′)[[4,4′-([2,2′-bipyridine]-5,5′-diyl-κN1,κN1′)bis[benzoato]](2-)]-, dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1666141-34-9.gif)
CAS RN: 1666141-34-9
Ruthenium, bis(2,2′-bipyridine-κN1,κN1′)[[4,4′-([2,2′-bipyridine]-5,5′-diyl-κN1,κN1′)bis[benzoato]](2-)]-, dihydrochloride
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1666141-34-9
- Purity/Analytical Methods: >99.0%
1666141-34-9 / 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dichloride
Basic Information
CAS
1666141-34-9
Multi CAS
No
Molecular Formula
C44H32Cl2N6O4Ru
Molecular Weight
880.700000
Exact Mass
880.090549
SMILES
C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC(=CC=C1C2=CN=C(C=C2)C3=NC=C(C=C3)C4=CC=C(C=C4)C(=O)O)C(=O)O.[Cl-].[Cl-].[Ru+2]
InChI
InChI=1S/C24H16N2O4.2C10H8N2.2ClH.Ru/c27-23(28)17-5-1-15(2-6-17)19-9-11-21(25-13-19)22-12-10-20(14-26-22)16-3-7-18(8-4-16)24(29)30;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h1-14H,(H,27,28)(H,29,30);2*1-8H;2*1H;/q;;;;;+2/p-2
InChIKey
ZQJIBJGQZQYQED-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
48
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
207.19
TPSA
151.94
LogP / Solubility
WLOGP
3.17
MLOGP
2.87
XLogP3
3.17
Consensus LogP
3.07
Log S (ESOL)
-7.46
Class (ESOL)
Insoluble
Log S (Ali)
-9.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.85
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)
-5.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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