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CAS 111795-33-6 (S)-(-)-3,3μ-Bis(triphenylsilyl)-1,1μ-bi-2-naphthol molecular structure lightbox
CAS RN: 111795-33-6

(S)-(-)-3,3μ-Bis(triphenylsilyl)-1,1μ-bi-2-naphthol

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  • Product code: starshine_CAS111795-33-6
  • Purity/Analytical Methods: >99.0%
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111795-33-6 / 1-(2-hydroxy-3-triphenylsilylnaphthalen-1-yl)-3-triphenylsilylnaphthalen-2-ol

(R)-3,3'-Bis(triphenylsilyl)-1,1'-bi-2-naphthol | (R)-3,3'-Bis(triphenylsilyl)-[1,1'-binaphthalene]-2,2'-diol | 1-(2-hydroxy-3-triphenylsilyl-1-naphthyl)-3-triphenylsilyl-naphthalen-2-ol

Standard CAS: 111795-33-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111795-33-6
Multi CAS
Yes
Molecular Formula
C56H42O2Si2
Molecular Weight
803.100000
Exact Mass
802.272334
SMILES
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC5=CC=CC=C5C(=C4O)C6=C(C(=CC7=CC=CC=C76)[Si](C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1)O
InChI
InChI=1S/C56H42O2Si2/c57-55-51(59(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)58)60(46-31-13-4-14-32-46,47-33-15-5-16-34-47)48-35-17-6-18-36-48/h1-40,57-58H
InChIKey
STBZSRVMGWTCOU-UHFFFAOYSA-N
Synonyms
(R)-3,3'-Bis(triphenylsilyl)-1,1'-bi-2-naphthol (R)-3,3'-Bis(triphenylsilyl)-[1,1'-binaphthalene]-2,2'-diol 1-(2-hydroxy-3-triphenylsilyl-1-naphthyl)-3-triphenylsilyl-naphthalen-2-ol NSC697408 (S)-3,3'-Bis(triphenylsilyl)-[1,1'-binaphthalene]-2,2'-diol

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
56
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
257.45
TPSA
40.46

LogP / Solubility

WLOGP
7.83
MLOGP
6.96
XLogP3
7.83
Consensus LogP
7.54
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-11.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.46
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)
-2.06

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
7.5

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