CAS RN: 176483-72-0
TRIS(3 3′ 3 -PHOSPHINIDYNETRIS(BENZENES&
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- Product code: starshine_CAS176483-72-0
- Purity/Analytical Methods: >99.0%
176483-72-0 / nonasodium;tris(3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate);palladium;nonahydrate
Basic Information
CAS
176483-72-0
Multi CAS
No
Molecular Formula
C54H54Na9O36P3PdS9
Molecular Weight
1973.800000
Exact Mass
1971.720810
SMILES
C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Pd]
InChI
InChI=1S/3C18H15O9PS3.9Na.9H2O.Pd/c3*19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;;;;;;;;;;;;;;;;;/h3*1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;;;;;;;;9*1H2;/q;;;9*+1;;;;;;;;;;/p-9
InChIKey
RZJLWYKBARRAJM-UHFFFAOYSA-E
Computed Properties
Structural Parameters
Heavy atom count
112
Aromatic heavy atom count
54
Rotatable bonds
18
H-bond acceptors
27
H-bond donors
9
Molar refractivity
359.64
TPSA
798.3
LogP / Solubility
WLOGP
-33.92
MLOGP
-29.63
XLogP3
-33.92
Consensus LogP
-32.49
Log S (ESOL)
10.12
Class (ESOL)
Highly soluble
Log S (Ali)
8.74
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
13.5
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-38.84
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
7
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