![CAS 2152685-54-4 (R)-N-(2,6-Di([1,1′:3′,1”-terphenyl]-5′-yl)-4-oxido-7a,8,9,10,11,11a,12,13,14,15-decahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2152685-54-4.png)
CAS RN: 2152685-54-4
(R)-N-(2,6-Di([1,1′:3′,1”-terphenyl]-5′-yl)-4-oxido-7a,8,9,10,11,11a,12,13,14,15-decahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2152685-54-4
- Purity/Analytical Methods: >99.0%
2152685-54-4 / N-[10,16-bis(3,5-diphenylphenyl)-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
2152685-54-4
Multi CAS
No
Molecular Formula
C57H37F3NO5PS
Molecular Weight
935.900000
Exact Mass
935.208216
SMILES
C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=CC4=CC=CC=C4C5=C3OP(=O)(OC6=C5C7=CC=CC=C7C=C6C8=CC(=CC(=C8)C9=CC=CC=C9)C1=CC=CC=C1)NS(=O)(=O)C(F)(F)F)C1=CC=CC=C1
InChI
InChI=1S/C57H37F3NO5PS/c58-57(59,60)68(63,64)61-67(62)65-55-51(47-31-43(37-17-5-1-6-18-37)29-44(32-47)38-19-7-2-8-20-38)35-41-25-13-15-27-49(41)53(55)54-50-28-16-14-26-42(50)36-52(56(54)66-67)48-33-45(39-21-9-3-10-22-39)30-46(34-48)40-23-11-4-12-24-40/h1-36H,(H,61,62)
InChIKey
XOUVUGPHAXJSBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
56
Fraction Csp3
0.02
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
266.48
TPSA
81.7
LogP / Solubility
WLOGP
15.98
MLOGP
14.15
XLogP3
15.6
Consensus LogP
15.24
Log S (ESOL)
-15.79
Class (ESOL)
Insoluble
Log S (Ali)
-18.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.97
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)
2.92
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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