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CAS 676168-63-1 9,9′-spirobi[fluorene]-2,2′-diyldiboronic acid pinacol ester molecular structure lightbox
CAS RN: 676168-63-1

9,9′-spirobi[fluorene]-2,2′-diyldiboronic acid pinacol ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250909 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS676168-63-1
  • Purity/Analytical Methods: >99.0%
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676168-63-1 / 4,4,5,5-tetramethyl-2-[2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane

Standard CAS: 676168-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
676168-63-1
Multi CAS
No
Molecular Formula
B2C37H38O4
Molecular Weight
568.300000
Exact Mass
568.295620
InChI
InChI=1S/C37H38B2O4/c1-33(2)34(3,4)41-38(40-33)23-17-19-27-25-13-9-11-15-29(25)37(31(27)21-23)30-16-12-10-14-26(30)28-20-18-24(22-32(28)37)39-42-35(5,6)36(7,8)43-39/h9-22H,1-8H3
InChIKey
YXJAZXMAZKKRJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
174.17
TPSA
36.92

LogP / Solubility

WLOGP
6.63
MLOGP
5.88
XLogP3
6.63
Consensus LogP
6.38
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-9.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
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)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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