CAS RN: 1158227-59-8
4,4,5,5-tetramethyl-2-(4-(triphenylen-2-yl)phenyl) -1,3,2-dioxaborolane
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1158227-59-8
- Purity/Analytical Methods: >99.0%
1158227-59-8 / 4,4,5,5-tetramethyl-2-(4-triphenylen-2-ylphenyl)-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-(4-(triphenylen-2-yl)phenyl)-1,3,2-dioxaborolane | 4,4,5,5-tetramethyl-2-[4-(triphenylen-2-yl)phenyl]-1,3,2-dioxaborolane | SCHEMBL12791335
Basic Information
CAS
1158227-59-8
Multi CAS
No
Molecular Formula
C30H27BO2
Molecular Weight
430.300000
Exact Mass
430.210410
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC4=C(C=C3)C5=CC=CC=C5C6=CC=CC=C64
InChI
InChI=1S/C30H27BO2/c1-29(2)30(3,4)33-31(32-29)22-16-13-20(14-17-22)21-15-18-27-25-11-6-5-9-23(25)24-10-7-8-12-26(24)28(27)19-21/h5-19H,1-4H3
InChIKey
BZAABLCYIUJCFA-UHFFFAOYSA-N
Synonyms
4,4,5,5-tetramethyl-2-(4-(triphenylen-2-yl)phenyl)-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-[4-(triphenylen-2-yl)phenyl]-1,3,2-dioxaborolane
SCHEMBL12791335
SCHEMBL30009973
MFCD34705536
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
140.11
TPSA
18.46
LogP / Solubility
WLOGP
7.11
MLOGP
6.29
XLogP3
7.11
Consensus LogP
6.84
Log S (ESOL)
-7.4
Class (ESOL)
Insoluble
Log S (Ali)
-8.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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