![CAS 1628940-60-2 N-[(11bS)-2,6-bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB63040988.gif)
CAS RN: 1628940-60-2
N-[(11bS)-2,6-bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS1628940-60-2
- Purity/Analytical Methods: >99.0%
1628940-60-2 / N-[10,16-bis(4-nitrophenyl)-13-oxo-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
Basic Information
CAS
1628940-60-2
Multi CAS
No
Molecular Formula
C33H19F3N3O9PS
Molecular Weight
721.600000
Exact Mass
721.053172
SMILES
C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC=C(C=C6)[N+](=O)[O-])OP(=O)(O3)NS(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)[N+](=O)[O-]
InChI
InChI=1S/C33H19F3N3O9PS/c34-33(35,36)50(45,46)37-49(44)47-31-27(19-9-13-23(14-10-19)38(40)41)17-21-5-1-3-7-25(21)29(31)30-26-8-4-2-6-22(26)18-28(32(30)48-49)20-11-15-24(16-12-20)39(42)43/h1-18H,(H,37,44)
InChIKey
NXUIJVIWXOCFAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
32
Fraction Csp3
0.03
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
178.04
TPSA
167.98
LogP / Solubility
WLOGP
9.13
MLOGP
8.1
XLogP3
8.7
Consensus LogP
8.64
Log S (ESOL)
-10.14
Class (ESOL)
Insoluble
Log S (Ali)
-12.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.65
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.64
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
6
Customers Also Viewed
-
1-(4-Bromo-2-methyl-phenyl)-2,2,2-trifluoro-ethanol
- CAS RN: 1628953-52-5
- Product Code: SSC-070414
-
N2,N2′,N7,N7′ -Tetrakis(2-methoxyphenyl)-N2,N2′,N7,N7′ -tetrakis(4-methoxyphenyl)-9,9′-spirobi[fluorene]-2,2′,7,7′-tetraamine
- CAS RN: 1628961-22-7
- Product Code: starshine_CAS1628961-22-7
- Purity/Analytical method: >99.0%
-
1,2-Ethanediamine, N1-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N1,N2-dimethyl-
- CAS RN: 1629013-22-4
- Product Code: SSC-070420
-
3-Thiophenecarboxylic acid, 5-bromo-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, ethyl ester
- CAS RN: 1629013-79-1
- Product Code: SSC-070421
-
4-(benzyloxy)-1H-pyrazolo[4,3-c]pyridin-3-aMine
- CAS RN: 1629037-78-0
- Product Code: starshine_CAS1629037-78-0
- Purity/Analytical method: >99.0%
-
![CAS 1628961-22-7 N2,N2′,N7,N7′ -Tetrakis(2-methoxyphenyl)-N2,N2′,N7,N7′ -tetrakis(4-methoxyphenyl)-9,9′-spirobi[fluorene]-2,2′,7,7′-tetraamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628961-22-7.gif)
![CAS 1629013-22-4 1,2-Ethanediamine, N1-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]-N1,N2-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1629013-22-4.gif)
![CAS 1629037-78-0 4-(benzyloxy)-1H-pyrazolo[4,3-c]pyridin-3-aMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62714329.gif)
