CAS RN: 1034917-77-5
(Z)-1,2-Bis(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethene
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250215 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS1034917-77-5
- Purity/Analytical Methods: >99.0%
1034917-77-5 / 4,4,5,5-tetramethyl-2-[4-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]-1,3,2-dioxaborolane
(E)-4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)stilbene | SCHEMBL10281612
Basic Information
CAS
1034917-77-5
Multi CAS
Yes
Molecular Formula
C26H34B2O4
Molecular Weight
432.200000
Exact Mass
432.264320
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)/C=C\C3=CC=C(C=C3)B4OC(C(O4)(C)C)(C)C
InChI
InChI=1S/C26H34B2O4/c1-23(2)24(3,4)30-27(29-23)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-31-25(5,6)26(7,8)32-28/h9-18H,1-8H3/b10-9-
InChIKey
LMKJCUWYFGNWHW-KTKRTIGZSA-N
Synonyms
(E)-4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)stilbene
SCHEMBL10281612
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
133.24
TPSA
36.92
LogP / Solubility
WLOGP
4.46
MLOGP
3.95
XLogP3
4.46
Consensus LogP
4.29
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19
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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