![CAS 1221821-41-5 BenzenaMine, N,N-bis[4-(hexyloxy)phenyl]-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1221821-41-5.gif)
CAS RN: 1221821-41-5
BenzenaMine, N,N-bis[4-(hexyloxy)phenyl]-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1221821-41-5
- Purity/Analytical Methods: >99.0%
1221821-41-5 / N,N-bis(4-hexoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Basic Information
CAS
1221821-41-5
Multi CAS
No
Molecular Formula
C36H50BNO4
Molecular Weight
571.600000
Exact Mass
571.383289
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C3=CC=C(C=C3)OCCCCCC)C4=CC=C(C=C4)OCCCCCC
InChI
InChI=1S/C36H50BNO4/c1-7-9-11-13-27-39-33-23-19-31(20-24-33)38(32-21-25-34(26-22-32)40-28-14-12-10-8-2)30-17-15-29(16-18-30)37-41-35(3,4)36(5,6)42-37/h15-26H,7-14,27-28H2,1-6H3
InChIKey
HBLMHBPXJIPYGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
176.11
TPSA
40.16
LogP / Solubility
WLOGP
9.37
MLOGP
8.29
XLogP3
9.37
Consensus LogP
9.01
Log S (ESOL)
-8.55
Class (ESOL)
Insoluble
Log S (Ali)
-11.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.08
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.45
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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