![CAS 940868-89-3 (3R)-3,3′-bis(perfluorophenyl)-[1,1′-binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/940868-89-3.gif)
CAS RN: 940868-89-3
(3R)-3,3′-bis(perfluorophenyl)-[1,1′-binaphthalene]-2,2′-diol
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS940868-89-3
- Purity/Analytical Methods: >99.0%
940868-89-3 / 1-[2-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)naphthalen-1-yl]-3-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-ol
Basic Information
CAS
940868-89-3
Multi CAS
No
Molecular Formula
C32F10H12O2
Molecular Weight
618.400000
Exact Mass
618.067761
InChI
InChI=1S/C32H12F10O2/c33-21-19(22(34)26(38)29(41)25(21)37)15-9-11-5-1-3-7-13(11)17(31(15)43)18-14-8-4-2-6-12(14)10-16(32(18)44)20-23(35)27(39)30(42)28(40)24(20)36/h1-10,43-44H
InChIKey
AECBYJHAMFZNFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
32
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
140.67
TPSA
40.46
LogP / Solubility
WLOGP
9.8
MLOGP
8.67
XLogP3
9.6
Consensus LogP
9.36
Log S (ESOL)
-10.19
Class (ESOL)
Insoluble
Log S (Ali)
-11.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.46
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
5.5
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![CAS 940880-69-3 (S)-7,7Bis[(4S)-(phenyl)oxazol-2-yl)]-2,23,3tetrahydro-1,1spirobiindane, min. 97% (Sa,S,S)-SpiroBOX molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/940880-69-3.gif)
