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CAS 1099596-63-0 “1,1,1-Trifluoro-N-[(11bR)-4-oxido-2,6-bis(triphenylsilyl)dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide” molecular structure lightbox
CAS RN: 1099596-63-0

“1,1,1-Trifluoro-N-[(11bR)-4-oxido-2,6-bis(triphenylsilyl)dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide”

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  • Product code: starshine_CAS1099596-63-0
  • Purity/Analytical Methods: >99.0%
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1099596-63-0 / 1,1,1-trifluoro-N-[13-oxo-10,16-bis(triphenylsilyl)-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]methanesulfonamide

1,1,1-Trifluoro-N-[(11bS)-4-oxido-2,6-bis(triphenylsilyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide | 1,1,1-trifluoro-N-((11bR)-4-oxido-2,6-bis(triphenylsilyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide | 1,1,1-Trifluoro-N-[(11bR)-4-oxido-2,6-bis(triphenylsilyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide

Standard CAS: 1099596-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1099596-63-0
Multi CAS
No
Molecular Formula
C57H41F3NO5PSSi2
Molecular Weight
996.100000
Exact Mass
995.193369
SMILES
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC5=CC=CC=C5C6=C4OP(=O)(OC7=C6C8=CC=CC=C8C=C7[Si](C9=CC=CC=C9)(C1=CC=CC=C1)C1=CC=CC=C1)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C57H41F3NO5PSSi2/c58-57(59,60)68(63,64)61-67(62)65-55-51(69(43-25-7-1-8-26-43,44-27-9-2-10-28-44)45-29-11-3-12-30-45)39-41-23-19-21-37-49(41)53(55)54-50-38-22-20-24-42(50)40-52(56(54)66-67)70(46-31-13-4-14-32-46,47-33-15-5-16-34-47)48-35-17-6-18-36-48/h1-40H,(H,61,62)
InChIKey
JFHZUNGBPYBCBO-UHFFFAOYSA-N
Synonyms
1,1,1-Trifluoro-N-[(11bS)-4-oxido-2,6-bis(triphenylsilyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide 1,1,1-trifluoro-N-((11bR)-4-oxido-2,6-bis(triphenylsilyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide 1,1,1-Trifluoro-N-[(11bR)-4-oxido-2,6-bis(triphenylsilyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide 1,?1,?1-Trifluoro-?N-?[(11bS)?-?4-?oxido-?2,?6-?bis(triphenylsilyl)?dinaphtho[2,?1-?d:1',?2'-?f]?[1,?3,?2]?dioxaphosphepin-?4-?yl]?methanesulfonamide CS-0093654

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
56
Fraction Csp3
0.02
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
1
Molar refractivity
281.1
TPSA
81.7

LogP / Solubility

WLOGP
8.73
MLOGP
7.78
XLogP3
8.73
Consensus LogP
8.41
Log S (ESOL)
-11.45
Class (ESOL)
Insoluble
Log S (Ali)
-14.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.58
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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