![CAS 2222149-77-9 N-[(11bS)-2,6-bis([1,1′-biphenyl]-4-yl)-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/CB03040986.gif)
CAS RN: 2222149-77-9
N-[(11bS)-2,6-bis([1,1′-biphenyl]-4-yl)-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_CAS2222149-77-9
- Purity/Analytical Methods: >99.0%
2222149-77-9 / 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-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
Basic Information
CAS
2222149-77-9
Multi CAS
No
Molecular Formula
C45H29F3NO5PS
Molecular Weight
783.700000
Exact Mass
783.145616
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=C3OP(=O)(OC6=C5C7=CC=CC=C7C=C6C8=CC=C(C=C8)C9=CC=CC=C9)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C45H29F3NO5PS/c46-45(47,48)56(51,52)49-55(50)53-43-39(33-23-19-31(20-24-33)29-11-3-1-4-12-29)27-35-15-7-9-17-37(35)41(43)42-38-18-10-8-16-36(38)28-40(44(42)54-55)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-28H,(H,49,50)
InChIKey
IWXUTQZPURDASF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
44
Fraction Csp3
0.02
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
215.61
TPSA
81.7
LogP / Solubility
WLOGP
12.65
MLOGP
11.2
XLogP3
12.3
Consensus LogP
12.05
Log S (ESOL)
-12.85
Class (ESOL)
Insoluble
Log S (Ali)
-15.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.97
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)
1.48
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
7
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