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CAS 428865-53-6 7,7′-dibromo-9,9,9′,9′-tetraoctyl-9H,9’H-2,2′-bifluorene molecular structure lightbox
CAS RN: 428865-53-6

7,7′-dibromo-9,9,9′,9′-tetraoctyl-9H,9’H-2,2′-bifluorene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250305 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS428865-53-6
  • Purity/Analytical Methods: >99.0%
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428865-53-6 / 2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene

Standard CAS: 428865-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
428865-53-6
Multi CAS
No
Molecular Formula
C58H80BR2
Molecular Weight
937.100000
Exact Mass
936.460630
InChI
InChI=1S/C58H80Br2/c1-5-9-13-17-21-25-37-57(38-26-22-18-14-10-6-2)53-41-45(29-33-49(53)51-35-31-47(59)43-55(51)57)46-30-34-50-52-36-32-48(60)44-56(52)58(54(50)42-46,39-27-23-19-15-11-7-3)40-28-24-20-16-12-8-4/h29-36,41-44H,5-28,37-40H2,1-4H3
InChIKey
BBWBNTSYTUSNGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
24
Fraction Csp3
0.59
Rotatable bonds
29
Molar refractivity
271.68
TPSA
0.0000

LogP / Solubility

WLOGP
20.41
MLOGP
18.05
XLogP3
25.1
Consensus LogP
21.19
Log S (ESOL)
-16.89
Class (ESOL)
Insoluble
Log S (Ali)
-21.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.17
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)
6.06

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
5.5

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