![CAS 1054451-31-8 “Boronic acid, B,B’-[(1,2-diphenyl-1,2-ethenediyl)di-4,1-phenylene]bis-4,4′-(1,2-Diphenyl-1,2-ethenylene)diphenylboronic acid” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1054451-31-8.gif)
CAS RN: 1054451-31-8
“Boronic acid, B,B’-[(1,2-diphenyl-1,2-ethenediyl)di-4,1-phenylene]bis-4,4′-(1,2-Diphenyl-1,2-ethenylene)diphenylboronic acid”
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.20260424 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-007184
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: 0.25g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1054451-31-8 / [4-[(E)-2-(4-boronophenyl)-1,2-diphenylethenyl]phenyl]boronic acid
((1,2-Diphenylethene-1,2-diyl)bis(4,1-phenylene))diboronic acid | 4,4'-(1,2-Diphenyl-1,2-ethenylene)diphenylboronic acid | Boronic acid, B,B'-[(1,2-diphenyl-1,2-ethenediyl)di-4,1-phenylene]bis-
Basic Information
CAS
1054451-31-8
Multi CAS
Yes
Molecular Formula
C26H22B2O4
Molecular Weight
420.100000
Exact Mass
420.170420
SMILES
B(C1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/C3=CC=C(C=C3)B(O)O)/C4=CC=CC=C4)(O)O
InChI
InChI=1S/C26H22B2O4/c29-27(30)23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)22-13-17-24(18-14-22)28(31)32/h1-18,29-32H/b26-25+
InChIKey
CFKHFTZRFSABDV-OCEACIFDSA-N
Synonyms
((1,2-Diphenylethene-1,2-diyl)bis(4,1-phenylene))diboronic acid
4,4'-(1,2-Diphenyl-1,2-ethenylene)diphenylboronic acid
Boronic acid, B,B'-[(1,2-diphenyl-1,2-ethenediyl)di-4,1-phenylene]bis-
(E)-((1,2-Diphenylethene-1,2-diyl)bis(4,1-phenylene))diboronic acid
MFCD28901375
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
130.44
TPSA
80.92
LogP / Solubility
WLOGP
2.05
MLOGP
1.83
XLogP3
2.05
Consensus LogP
1.98
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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