CAS RN: 1263379-85-6
6,6′-Dibromodi(2-octyldodecyl)isoindigo
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251004 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: ICTD5386
- Purity/Analytical Methods: >99.0%(HPLC)
1263379-85-6 / 6-bromo-3-[6-bromo-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-1-(2-octyldodecyl)indol-2-one
Basic Information
CAS
1263379-85-6
Multi CAS
No
Molecular Formula
C56H88Br2N2O2
Molecular Weight
981.100000
Exact Mass
980.519210
SMILES
CCCCCCCCCCC(CCCCCCCC)CN1C2=C(C=CC(=C2)Br)C(=C3C4=C(C=C(C=C4)Br)N(C3=O)CC(CCCCCCCC)CCCCCCCCCC)C1=O
InChI
InChI=1S/C56H88Br2N2O2/c1-5-9-13-17-21-23-27-31-35-45(33-29-25-19-15-11-7-3)43-59-51-41-47(57)37-39-49(51)53(55(59)61)54-50-40-38-48(58)42-52(50)60(56(54)62)44-46(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-42,45-46H,5-36,43-44H2,1-4H3
InChIKey
IBVJZYTVOIAPRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
36
H-bond acceptors
2
Molar refractivity
277.22
TPSA
40.62
LogP / Solubility
WLOGP
18.61
MLOGP
16.47
XLogP3
22.6
Consensus LogP
19.23
Log S (ESOL)
-15.42
Class (ESOL)
Insoluble
Log S (Ali)
-21.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.8
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)
4.51
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
5.5
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