![CAS 2009169-65-5 Benzaldehyde, 4,4′-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2009169-65-5.png)
CAS RN: 2009169-65-5
Benzaldehyde, 4,4′-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino]bis-
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- Product code: starshine_CAS2009169-65-5
- Purity/Analytical Methods: >99.0%
2009169-65-5 / 4-[N-(4-formylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]benzaldehyde
Basic Information
CAS
2009169-65-5
Multi CAS
No
Molecular Formula
C26H26BNO4
Molecular Weight
427.300000
Exact Mass
427.195489
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C=O)C4=CC=C(C=C4)C=O
InChI
InChI=1S/C26H26BNO4/c1-25(2)26(3,4)32-27(31-25)21-9-15-24(16-10-21)28(22-11-5-19(17-29)6-12-22)23-13-7-20(18-30)8-14-23/h5-18H,1-4H3
InChIKey
IFVCJCDWYHWAEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
127.62
TPSA
55.84
LogP / Solubility
WLOGP
5.08
MLOGP
4.5
XLogP3
5.08
Consensus LogP
4.89
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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