CAS RN: 1563062-80-5
N,N’-Bis(2-octyldodecyl)-6,6′-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindigo
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251020 | 100mg | Out of stock | Inquiry |
- Product code: ICTB5994
1563062-80-5 / 1-(2-octyldodecyl)-3-[1-(2-octyldodecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
Basic Information
CAS
1563062-80-5
Multi CAS
No
Molecular Formula
C68H112B2N2O6
Molecular Weight
1075.300000
Exact Mass
1074.870650
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=C4C5=C(C=C(C=C5)B6OC(C(O6)(C)C)(C)C)N(C4=O)CC(CCCCCCCC)CCCCCCCCCC)C(=O)N3CC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C68H112B2N2O6/c1-13-17-21-25-29-31-35-39-43-53(41-37-33-27-23-19-15-3)51-71-59-49-55(69-75-65(5,6)66(7,8)76-69)45-47-57(59)61(63(71)73)62-58-48-46-56(70-77-67(9,10)68(11,12)78-70)50-60(58)72(64(62)74)52-54(42-38-34-28-24-20-16-4)44-40-36-32-30-26-22-18-14-2/h45-50,53-54H,13-44,51-52H2,1-12H3
InChIKey
CIKLHBYGEYVLOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
12
Fraction Csp3
0.76
Rotatable bonds
38
H-bond acceptors
6
Molar refractivity
333.26
TPSA
77.54
LogP / Solubility
WLOGP
17.68
MLOGP
15.67
XLogP3
17.68
Consensus LogP
17.01
Log S (ESOL)
-15.25
Class (ESOL)
Insoluble
Log S (Ali)
-21.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.89
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)
3.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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