![CAS 2127391-91-5 Dibenzo[a,c]triphenylene, 2,7,10,15-tetrabromo- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2127391-91-5.png)
CAS RN: 2127391-91-5
Dibenzo[a,c]triphenylene, 2,7,10,15-tetrabromo-
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-101649
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
2127391-91-5 / 4,11,17,24-tetrabromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaene
Basic Information
CAS
2127391-91-5
Multi CAS
No
Molecular Formula
C26H12Br4
Molecular Weight
644.000000
Exact Mass
643.763150
SMILES
C1=CC2=C3C=CC(=CC3=C4C5=C(C=CC(=C5)Br)C6=C(C4=C2C=C1Br)C=C(C=C6)Br)Br
InChI
InChI=1S/C26H12Br4/c27-13-1-5-17-18-6-2-14(28)10-22(18)26-24-12-16(30)4-8-20(24)19-7-3-15(29)11-23(19)25(26)21(17)9-13/h1-12H
InChIKey
VRQJRUNQXRDQGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
26
Molar refractivity
144.77
TPSA
0.0000
LogP / Solubility
WLOGP
10.5
MLOGP
9.3
XLogP3
10.9
Consensus LogP
10.23
Log S (ESOL)
-11.09
Class (ESOL)
Insoluble
Log S (Ali)
-12.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.56
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)
0.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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