![CAS 1185885-87-3 (4,8-Bis(5-octylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1185885-87-3.gif)
CAS RN: 1185885-87-3
(4,8-Bis(5-octylthiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251107 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1185885-87-3
- Purity/Analytical Methods: >99.0%
1185885-87-3 / 2,7-dibromo-9-henicosan-11-ylcarbazole
2,7-Dibromo-9-(henicosan-11-yl)-9H-carbazole | 2,7-Dibromo-9-(1-decylundecyl)-9H-carbazole
Basic Information
CAS
1185885-87-3
Multi CAS
No
Molecular Formula
C33H49Br2N
Molecular Weight
619.600000
Exact Mass
619.221130
SMILES
CCCCCCCCCCC(CCCCCCCCCC)N1C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)Br
InChI
InChI=1S/C33H49Br2N/c1-3-5-7-9-11-13-15-17-19-29(20-18-16-14-12-10-8-6-4-2)36-32-25-27(34)21-23-30(32)31-24-22-28(35)26-33(31)36/h21-26,29H,3-20H2,1-2H3
InChIKey
KLUKETVQDPJZML-UHFFFAOYSA-N
Synonyms
2,7-Dibromo-9-(henicosan-11-yl)-9H-carbazole
2,7-Dibromo-9-(1-decylundecyl)-9H-carbazole
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
13
Fraction Csp3
0.64
Rotatable bonds
19
H-bond acceptors
1
Molar refractivity
168.33
TPSA
4.93
LogP / Solubility
WLOGP
12.92
MLOGP
11.42
XLogP3
14.8
Consensus LogP
13.05
Log S (ESOL)
-10.84
Class (ESOL)
Insoluble
Log S (Ali)
-13.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.69
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)
2.68
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
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