![CAS 1010799-99-1 N-[(11bR)-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/2023/05/1010799-99-1.gif)
CAS RN: 1010799-99-1
N-[(11bR)-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
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1010799-99-1
- Purity/Analytical Methods: >99.0%
1010799-99-1 / 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
(11bR)-N-(2,6-Bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide | (11BS)-N-(2,6-bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide | N-((11bR)-2,6-Bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide
Basic Information
CAS
1010799-99-1
Multi CAS
Yes
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
Synonyms
(11bR)-N-(2,6-Bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide
(11BS)-N-(2,6-bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide
N-((11bR)-2,6-Bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide
N-(2,6-Bis(4-nitrophenyl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide
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
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
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