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CAS 682806-51-5 2,8-Di-tert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene molecular structure lightbox
CAS RN: 682806-51-5

2,8-Di-tert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250524 100mg In stock Shanghai Inquiry
Batchno.20251222 1g In stock Shanghai Inquiry
Batchno.20250707 250mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS682806-51-5
  • Purity/Analytical Methods: >99.0%
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682806-51-5 / 2,8-ditert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene

Standard CAS: 682806-51-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
682806-51-5
Multi CAS
No
Molecular Formula
C58H60
Molecular Weight
757.100000
Exact Mass
756.469502
InChI
InChI=1S/C58H60/c1-55(2,3)41-27-23-39(24-28-41)49-45-33-31-43(57(7,8)9)35-47(45)52(38-21-17-14-18-22-38)54-50(40-25-29-42(30-26-40)56(4,5)6)46-34-32-44(58(10,11)12)36-48(46)51(53(49)54)37-19-15-13-16-20-37/h13-36H,1-12H3
InChIKey
WFQFDAGQJUVDKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
42
Fraction Csp3
0.28
Rotatable bonds
4
Molar refractivity
255.5
TPSA
0.0000

LogP / Solubility

WLOGP
17
MLOGP
15.03
XLogP3
18.9
Consensus LogP
16.98
Log S (ESOL)
-15.52
Class (ESOL)
Insoluble
Log S (Ali)
-18.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.17
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)
4.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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