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CAS 302554-76-3 Thiophene, 2-(9,9-dioctyl-9H-fluoren-2-yl)- molecular structure lightbox
CAS RN: 302554-76-3

Thiophene, 2-(9,9-dioctyl-9H-fluoren-2-yl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 1g / 2g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS302554-76-3
  • Purity/Analytical Methods: >99.0%
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302554-76-3 / 2-(9,9-dioctylfluoren-2-yl)thiophene

Standard CAS: 302554-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
302554-76-3
Multi CAS
No
Molecular Formula
C33H44S
Molecular Weight
472.800000
Exact Mass
472.316373
InChI
InChI=1S/C33H44S/c1-3-5-7-9-11-15-23-33(24-16-12-10-8-6-4-2)30-19-14-13-18-28(30)29-22-21-27(26-31(29)33)32-20-17-25-34-32/h13-14,17-22,25-26H,3-12,15-16,23-24H2,1-2H3
InChIKey
WHBQUISDHYXQCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.52
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
151.96
TPSA
28.2000

LogP / Solubility

WLOGP
11.18
MLOGP
9.87
XLogP3
13.3
Consensus LogP
11.45
Log S (ESOL)
-9.2
Class (ESOL)
Insoluble
Log S (Ali)
-11.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.81
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)
2.34

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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