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CAS 264925-45-3 2-(9,9-dihexyl-9H-fluoren-2-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 264925-45-3

2-(9,9-dihexyl-9H-fluoren-2-yl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250408 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS264925-45-3
  • Purity/Analytical Methods: >99.0%
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264925-45-3 / 2-(9,9-dihexylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 264925-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
264925-45-3
Multi CAS
No
Molecular Formula
C31H45BO2
Molecular Weight
460.500000
Exact Mass
460.351261
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=CC=CC=C4C3(CCCCCC)CCCCCC
InChI
InChI=1S/C31H45BO2/c1-7-9-11-15-21-31(22-16-12-10-8-2)27-18-14-13-17-25(27)26-20-19-24(23-28(26)31)32-33-29(3,4)30(5,6)34-32/h13-14,17-20,23H,7-12,15-16,21-22H2,1-6H3
InChIKey
CNKABJMPACFCMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
145.89
TPSA
18.46

LogP / Solubility

WLOGP
8.19
MLOGP
7.24
XLogP3
8.19
Consensus LogP
7.87
Log S (ESOL)
-7.39
Class (ESOL)
Insoluble
Log S (Ali)
-9.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.77
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)
0.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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