![CAS 1496637-08-1 (1S)-5,5′,6,6′,7,7′,8,8′-Octahydro-3,3′-bis([1,1′:3′,1”-terphenyl]-5′-yl)-[1,1′-binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1496637-08-1.gif)
CAS RN: 1496637-08-1
(1S)-5,5′,6,6′,7,7′,8,8′-Octahydro-3,3′-bis([1,1′:3′,1”-terphenyl]-5′-yl)-[1,1′-binaphthalene]-2,2′-diol
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1496637-08-1
- Purity/Analytical Methods: >99.0%
1496637-08-1 / 3-(3,5-diphenylphenyl)-1-[3-(3,5-diphenylphenyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
Basic Information
CAS
1496637-08-1
Multi CAS
No
Molecular Formula
C56H46O2
Molecular Weight
751.000000
Exact Mass
750.349781
SMILES
C1CCC2=C(C(=C(C=C2C1)C3=CC(=CC(=C3)C4=CC=CC=C4)C5=CC=CC=C5)O)C6=C7CCCCC7=CC(=C6O)C8=CC(=CC(=C8)C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C56H46O2/c57-55-51(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)58)48-33-45(39-21-9-3-10-22-39)30-46(34-48)40-23-11-4-12-24-40/h1-12,17-24,29-36,57-58H,13-16,25-28H2
InChIKey
BAKMLCXKXUCRIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
48
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
241.11
TPSA
40.46
LogP / Solubility
WLOGP
14.52
MLOGP
12.85
XLogP3
15.4
Consensus LogP
14.26
Log S (ESOL)
-13.8
Class (ESOL)
Insoluble
Log S (Ali)
-16.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.44
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)
3.01
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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