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CAS 1160869-97-5 N-[(11bS)-2,6-di-9-anthracenyl-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide molecular structure lightbox
CAS RN: 1160869-97-5

N-[(11bS)-2,6-di-9-anthracenyl-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide

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  • Product code: starshine_CAS1160869-97-5
  • Purity/Analytical Methods: >99.0%
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1160869-97-5 / N-[10,16-di(anthracen-9-yl)-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

(S)-3,3'-Bis(9-anthracenyl)-1,1'-binaphthyl-2,2'-diyl-N-triflyl phosphoramide | N-[(11bR)-2,6-Di-9-anthracenyl-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoromethanesulfonamide | (11BR)-N-(2,6-di(anthracen-9-yl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide

Standard CAS: 1160869-97-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1160869-97-5
Multi CAS
No
Molecular Formula
C49H29F3NO5PS
Molecular Weight
831.800000
Exact Mass
831.145616
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C4=CC5=CC=CC=C5C6=C4OP(=O)(OC7=C6C8=CC=CC=C8C=C7C9=C1C=CC=CC1=CC1=CC=CC=C19)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C49H29F3NO5PS/c50-49(51,52)60(55,56)53-59(54)57-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)58-59)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-28H,(H,53,54)
InChIKey
CMBHAQHNIGEHAM-UHFFFAOYSA-N
Synonyms
(S)-3,3'-Bis(9-anthracenyl)-1,1'-binaphthyl-2,2'-diyl-N-triflyl phosphoramide N-[(11bR)-2,6-Di-9-anthracenyl-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoromethanesulfonamide (11BR)-N-(2,6-di(anthracen-9-yl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide MFCD28139337 (11bS)-N-(2,6-Di(anthracen-9-yl)-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
48
Fraction Csp3
0.02
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
234.76
TPSA
81.7

LogP / Solubility

WLOGP
13.93
MLOGP
12.33
XLogP3
14.1
Consensus LogP
13.45
Log S (ESOL)
-14.1
Class (ESOL)
Insoluble
Log S (Ali)
-16.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.1
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)
2.09

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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