CAS RN: 123148-15-2
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II) bis(hexafluorophosphate) complex
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINT928722
123148-15-2 / tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+);dihexafluorophosphate
Basic Information
CAS
123148-15-2
Multi CAS
No
Molecular Formula
C72H48F12N6P2Ru
Molecular Weight
1388.200000
Exact Mass
1388.226748
SMILES
C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
InChI
InChI=1S/3C24H16N2.2F6P.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*1-7(2,3,4,5)6;/h3*1-16H;;;/q;;;2*-1;+2
InChIKey
GUALHCKQGYAQFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
93
Aromatic heavy atom count
78
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
350.88
TPSA
77.34
LogP / Solubility
WLOGP
25.11
MLOGP
22.24
XLogP3
25.11
Consensus LogP
24.15
Log S (ESOL)
-24.49
Class (ESOL)
Insoluble
Log S (Ali)
-29.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-30.25
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)
6.64
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
10
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