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CAS 958293-23-7 9,9-Dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-9-silafluorene molecular structure lightbox
CAS RN: 958293-23-7

9,9-Dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-9-silafluorene

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Batchno.20260522 250mg Out of stock Inquiry
  • Product code: starshine_CAS958293-23-7
  • Purity/Analytical Methods: >99.0%
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958293-23-7 / 2-[5,5-dioctyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b][1]benzosilol-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 958293-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
958293-23-7
Multi CAS
No
Molecular Formula
B2C40H64O4Si
Molecular Weight
658.600000
Exact Mass
658.475997
InChI
InChI=1S/C40H64B2O4Si/c1-11-13-15-17-19-21-27-47(28-22-20-18-16-14-12-2)35-29-31(41-43-37(3,4)38(5,6)44-41)23-25-33(35)34-26-24-32(30-36(34)47)42-45-39(7,8)40(9,10)46-42/h23-26,29-30H,11-22,27-28H2,1-10H3
InChIKey
QLOFNQWFMMGWBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
204.7
TPSA
36.92

LogP / Solubility

WLOGP
8.55
MLOGP
7.58
XLogP3
8.55
Consensus LogP
8.23
Log S (ESOL)
-8.44
Class (ESOL)
Insoluble
Log S (Ali)
-11.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.96
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)
-0.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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