CAS RN: 16829-47-3
TETRABUTYLAMMONIUM TETRATHIORHENATE (VII), 99
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS16829-47-3
- Purity/Analytical Methods: >99.0%
16829-47-3 / sulfanide;tetrabutylazanium;tris(sulfanylidene)rhenium
Basic Information
CAS
16829-47-3
Multi CAS
No
Molecular Formula
C16H37NReS4
Molecular Weight
557.900000
Exact Mass
558.136637
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.[SH-].S=[Re](=S)=S
InChI
InChI=1S/C16H36N.Re.H2S.3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;/h5-16H2,1-4H3;;1H2;;;/q+1;;;;;/p-1
InChIKey
UBABZYMKBWUUMS-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
1
Molar refractivity
110.89
TPSA
97.3000
LogP / Solubility
WLOGP
6.68
MLOGP
5.92
XLogP3
6.68
Consensus LogP
6.43
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.38
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
2.5
Customers Also Viewed
-
2-methyl-4-pyridinecarboxylic acid methyl ester
- CAS RN: 16830-24-3
- Product Code: SSC-073374
-
-
-
kauran-16,17-diol
- CAS RN: 16836-31-0
- Product Code: starshine_CAS16836-31-0
- Purity/Analytical method: >99.0%
-
-
