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CAS 75539-51-4 Cy5 DiC18 molecular structure lightbox
CAS RN: 75539-51-4

Cy5 DiC18

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS75539-51-4
  • Purity/Analytical Methods: >99.0%
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75539-51-4 / (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole iodide

Standard CAS: 75539-51-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75539-51-4
Multi CAS
Yes
Molecular Formula
C61H99In2
Molecular Weight
987.400000
Exact Mass
986.685300
InChI
InChI=1S/C61H99N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;1H/q+1;/p-1
InChIKey
PQUCOKHVXAJYKQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
12
Fraction Csp3
0.69
Rotatable bonds
37
H-bond acceptors
1
Molar refractivity
281.53
TPSA
6.25

LogP / Solubility

WLOGP
16.38
MLOGP
14.51
XLogP3
16.38
Consensus LogP
15.76
Log S (ESOL)
-13.98
Class (ESOL)
Insoluble
Log S (Ali)
-19.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.12
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.89

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
4.5

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