CAS RN: 1185885-88-4
9-(EICOSAN-11-YL)-2,7-BIS(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-9H-CARBAZOLE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250301 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1185885-88-4
- Purity/Analytical Methods: >99.0%
1185885-88-4 / 9-henicosan-11-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
9-(Henicosan-11-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole | 9-(EICOSAN-11-YL)-2,7-BIS(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-9H-CARBAZOLE | 9-(1-Decylundecyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborole-2-yl)-9H-carbazole
Basic Information
CAS
1185885-88-4
Multi CAS
Yes
Molecular Formula
C45H73B2NO4
Molecular Weight
713.700000
Exact Mass
713.572570
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3C(CCCCCCCCCC)CCCCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C
InChI
InChI=1S/C45H73B2NO4/c1-11-13-15-17-19-21-23-25-27-37(28-26-24-22-20-18-16-14-12-2)48-40-33-35(46-49-42(3,4)43(5,6)50-46)29-31-38(40)39-32-30-36(34-41(39)48)47-51-44(7,8)45(9,10)52-47/h29-34,37H,11-28H2,1-10H3
InChIKey
DDGNKKWZIXFLTH-UHFFFAOYSA-N
Synonyms
9-(Henicosan-11-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
9-(EICOSAN-11-YL)-2,7-BIS(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-9H-CARBAZOLE
9-(1-Decylundecyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborole-2-yl)-9H-carbazole
9-henicosan-11-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
C45H73B2NO4
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
13
Fraction Csp3
0.73
Rotatable bonds
21
H-bond acceptors
5
Molar refractivity
224.37
TPSA
41.85
LogP / Solubility
WLOGP
12
MLOGP
10.62
XLogP3
12
Consensus LogP
11.54
Log S (ESOL)
-10.62
Class (ESOL)
Insoluble
Log S (Ali)
-14.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.78
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)
1.44
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
5
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