CAS RN: 17442-18-1
OXOTRICHLOROBIS(TRIPHENYLPHOSPHINE)RHENIUM(V)
Product Availability
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS17442-18-1
- Purity/Analytical Methods: >99.0%
17442-18-1 / rhenium;bis(triphenylphosphane);trichloride;hydrate
Basic Information
CAS
17442-18-1
Multi CAS
No
Molecular Formula
C36H32Cl3OP2Re-3
Molecular Weight
835.100000
Exact Mass
834.055150
SMILES
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.O.[Cl-].[Cl-].[Cl-].[Re]
InChI
InChI=1S/2C18H15P.3ClH.H2O.Re/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h2*1-15H;3*1H;1H2;/p-3
InChIKey
KRMDFQJQKYDFKQ-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
36
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
173.91
TPSA
31.5
LogP / Solubility
WLOGP
-2.93
MLOGP
-2.5
XLogP3
-2.93
Consensus LogP
-2.79
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-9.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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