![CAS 1095570-49-2 3,9-DibroMo-5,11-bis(2-hexyldecyl)-5,11-dihydroindolo[3,2-b]carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1095570-49-2.gif)
CAS RN: 1095570-49-2
3,9-DibroMo-5,11-bis(2-hexyldecyl)-5,11-dihydroindolo[3,2-b]carbazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251012 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1095570-49-2
- Purity/Analytical Methods: >99.0%
1095570-49-2 / 3,9-dibromo-5,11-bis(2-hexyldecyl)indolo[3,2-b]carbazole
3,9-Dibromo-5,11-bis(2-hexyldecyl)-5,11-dihydroindolo[3,2-b]carbazole | 3,9-dibromo-5,11-bis(2-hexyldecyl)indolo[3,2-b]carbazole | DTXSID40856361
Basic Information
CAS
1095570-49-2
Multi CAS
No
Molecular Formula
C50H74Br2N2
Molecular Weight
862.900000
Exact Mass
862.419830
SMILES
CCCCCCCCC(CCCCCC)CN1C2=CC3=C(C=C2C4=C1C=C(C=C4)Br)N(C5=C3C=CC(=C5)Br)CC(CCCCCC)CCCCCCCC
InChI
InChI=1S/C50H74Br2N2/c1-5-9-13-17-19-23-27-39(25-21-15-11-7-3)37-53-47-33-41(51)29-31-43(47)45-36-50-46(35-49(45)53)44-32-30-42(52)34-48(44)54(50)38-40(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-36,39-40H,5-28,37-38H2,1-4H3
InChIKey
KBVAWJIRVXGPCX-UHFFFAOYSA-N
Synonyms
3,9-Dibromo-5,11-bis(2-hexyldecyl)-5,11-dihydroindolo[3,2-b]carbazole
3,9-dibromo-5,11-bis(2-hexyldecyl)indolo[3,2-b]carbazole
DTXSID40856361
MFCD26743586
G82968
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
20
Fraction Csp3
0.64
Rotatable bonds
28
H-bond acceptors
2
Molar refractivity
248.33
TPSA
9.86
LogP / Solubility
WLOGP
18.1
MLOGP
16.01
XLogP3
20.9
Consensus LogP
18.34
Log S (ESOL)
-15.02
Class (ESOL)
Insoluble
Log S (Ali)
-19.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.65
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)
4.87
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
6
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