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CAS 302554-79-6 9,9,9′,9′-tetraoctyl-9H,9’H-2,2′-bifluorene molecular structure lightbox
CAS RN: 302554-79-6

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.20260601 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS302554-79-6
  • Purity/Analytical Methods: >99.0%
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302554-79-6 / 2-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene

Standard CAS: 302554-79-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
302554-79-6
Multi CAS
No
Molecular Formula
C58H82
Molecular Weight
779.300000
Exact Mass
778.641653
InChI
InChI=1S/C58H82/c1-5-9-13-17-21-29-41-57(42-30-22-18-14-10-6-2)53-35-27-25-33-49(53)51-39-37-47(45-55(51)57)48-38-40-52-50-34-26-28-36-54(50)58(56(52)46-48,43-31-23-19-15-11-7-3)44-32-24-20-16-12-8-4/h25-28,33-40,45-46H,5-24,29-32,41-44H2,1-4H3
InChIKey
UNHPCLHPJHRSSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
24
Fraction Csp3
0.59
Rotatable bonds
29
Molar refractivity
256.28
TPSA
0.0000

LogP / Solubility

WLOGP
18.89
MLOGP
16.69
XLogP3
23.7
Consensus LogP
19.76
Log S (ESOL)
-14.96
Class (ESOL)
Insoluble
Log S (Ali)
-19.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.88
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)
5.94

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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