CAS RN: 1448021-42-8
tetrakis(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)silane
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1448021-42-8
- Purity/Analytical Methods: >99.0%
1448021-42-8 / tetrakis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
Basic Information
CAS
1448021-42-8
Multi CAS
No
Molecular Formula
C48H64B4O8Si
Molecular Weight
840.400000
Exact Mass
840.474266
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)[Si](C3=CC=C(C=C3)B4OC(C(O4)(C)C)(C)C)(C5=CC=C(C=C5)B6OC(C(O6)(C)C)(C)C)C7=CC=C(C=C7)B8OC(C(O8)(C)C)(C)C
InChI
InChI=1S/C48H64B4O8Si/c1-41(2)42(3,4)54-49(53-41)33-17-25-37(26-18-33)61(38-27-19-34(20-28-38)50-55-43(5,6)44(7,8)56-50,39-29-21-35(22-30-39)51-57-45(9,10)46(11,12)58-51)40-31-23-36(24-32-40)52-59-47(13,14)48(15,16)60-52/h17-32H,1-16H3
InChIKey
JVJKPAFFFATPGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
24
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
252.92
TPSA
73.84
LogP / Solubility
WLOGP
4.26
MLOGP
3.83
XLogP3
4.26
Consensus LogP
4.12
Log S (ESOL)
-7.5
Class (ESOL)
Insoluble
Log S (Ali)
-9.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-4.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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