![CAS 705930-83-2 3,3′,3”-(1,3,5-Benzenetriyltri-2,1-ethynediyl)tris[5-(1,1-dimethylethyl)-6-hydroxybenzaldehyde] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/705930-83-2.png)
CAS RN: 705930-83-2
3,3′,3”-(1,3,5-Benzenetriyltri-2,1-ethynediyl)tris[5-(1,1-dimethylethyl)-6-hydroxybenzaldehyde]
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINB887579
705930-83-2 / 5-[2-[3,5-bis[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]-3-tert-butyl-2-hydroxybenzaldehyde
Basic Information
CAS
705930-83-2
Multi CAS
No
Molecular Formula
C45H42O6
Molecular Weight
678.800000
Exact Mass
678.298139
InChI
InChI=1S/C45H42O6/c1-43(2,3)37-22-31(19-34(25-46)40(37)49)13-10-28-16-29(11-14-32-20-35(26-47)41(50)38(23-32)44(4,5)6)18-30(17-28)12-15-33-21-36(27-48)42(51)39(24-33)45(7,8)9/h16-27,49-51H,1-9H3
InChIKey
ZDPXAFWKNLTUNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
200.96
TPSA
111.9
LogP / Solubility
WLOGP
8.33
MLOGP
7.39
XLogP3
12
Consensus LogP
9.24
Log S (ESOL)
-9.45
Class (ESOL)
Insoluble
Log S (Ali)
-11.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.94
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
4.5
![CAS 705-02-2 (2-FLUOROPHENYL)THIO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/705-02-2.gif)
