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CAS 409093-95-4 7-bromo-9,9,9′,9′,9”,9”-hexaoctyl-9H,9’H,9”H-2,2′:7′,2”-terfluorene molecular structure lightbox
CAS RN: 409093-95-4

7-bromo-9,9,9′,9′,9”,9”-hexaoctyl-9H,9’H,9”H-2,2′:7′,2”-terfluorene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250926 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS409093-95-4
  • Purity/Analytical Methods: >99.0%
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409093-95-4 / 2-bromo-7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluorene

Standard CAS: 409093-95-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
409093-95-4
Multi CAS
No
Molecular Formula
C87H121BR
Molecular Weight
1246.800000
Exact Mass
1244.865170
InChI
InChI=1S/C87H121Br/c1-7-13-19-25-31-39-57-85(58-40-32-26-20-14-8-2)79-46-38-37-45-73(79)74-52-47-68(63-80(74)85)69-48-53-75-76-54-49-70(65-82(76)86(81(75)64-69,59-41-33-27-21-15-9-3)60-42-34-28-22-16-10-4)71-50-55-77-78-56-51-72(88)67-84(78)87(83(77)66-71,61-43-35-29-23-17-11-5)62-44-36-30-24-18-12-6/h37-38,45-56,63-67H,7-36,39-44,57-62H2,1-6H3
InChIKey
PWCBNMMAWPKAGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Aromatic heavy atom count
36
Fraction Csp3
0.59
Rotatable bonds
44
Molar refractivity
391.62
TPSA
0.0000

LogP / Solubility

WLOGP
29.09
MLOGP
25.72
XLogP3
36.1
Consensus LogP
30.3
Log S (ESOL)
-23.29
Class (ESOL)
Insoluble
Log S (Ali)
-30.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-37.19
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)
10.33

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
7

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