![CAS 1041858-16-5 S-3,3′-bis(2,4,6-triMethylphenyl)-1,1′-Binaphthalene]-2,2′-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1041858-16-5.gif)
CAS RN: 1041858-16-5
S-3,3′-bis(2,4,6-triMethylphenyl)-1,1′-Binaphthalene]-2,2′-diol
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- Product code: starshine_CAS1041858-16-5
- Purity/Analytical Methods: >99.0%
1041858-16-5 / 1-[2-hydroxy-3-(2,4,6-trimethylphenyl)naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)naphthalen-2-ol
(R)-3,3'-Bis(2,4,6-trimethylphenyl)-1,1'-binaphthalene-2,2'-diol | (S)-3,3'-Bis(2,4,6-trimethylphenyl)-1,1'-binaphthalene]-2,2'-diol | R-3,3'-bis(2,4,6-triMethylphenyl)-1,1'-Binaphthalene]-2,2'-diol
Basic Information
CAS
1041858-16-5
Multi CAS
No
Molecular Formula
C38H34O2
Molecular Weight
522.700000
Exact Mass
522.255880
SMILES
CC1=CC(=C(C(=C1)C)C2=CC3=CC=CC=C3C(=C2O)C4=C(C(=CC5=CC=CC=C54)C6=C(C=C(C=C6C)C)C)O)C
InChI
InChI=1S/C38H34O2/c1-21-15-23(3)33(24(4)16-21)31-19-27-11-7-9-13-29(27)35(37(31)39)36-30-14-10-8-12-28(30)20-32(38(36)40)34-25(5)17-22(2)18-26(34)6/h7-20,39-40H,1-6H3
InChIKey
AMAGJVAGPXZJHX-UHFFFAOYSA-N
Synonyms
(R)-3,3'-Bis(2,4,6-trimethylphenyl)-1,1'-binaphthalene-2,2'-diol
(S)-3,3'-Bis(2,4,6-trimethylphenyl)-1,1'-binaphthalene]-2,2'-diol
R-3,3'-bis(2,4,6-triMethylphenyl)-1,1'-Binaphthalene]-2,2'-diol
(S)-3,3'-Bis(2,4,6-trimethylphenyl)-[1,1'-binaphthalene]-2,2'-diol
(R)-3,3'-Bis(2,4,6-trimethylphenyl)-[1,1'-binaphthalene]-2,2'-diol
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
32
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
169.51
TPSA
40.46
LogP / Solubility
WLOGP
10.26
MLOGP
9.06
XLogP3
10.8
Consensus LogP
10.04
Log S (ESOL)
-9.94
Class (ESOL)
Insoluble
Log S (Ali)
-11.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.93
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)
1.37
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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