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CAS 97097-95-5 1,6,7,12-TETRACHLORO-N-N’-BIS(OCTADECYL)-PERYLENE-3,4,9,10-TETRACARBOXYLIC ACID DIIMIDE molecular structure lightbox
CAS RN: 97097-95-5

1,6,7,12-TETRACHLORO-N-N’-BIS(OCTADECYL)-PERYLENE-3,4,9,10-TETRACARBOXYLIC ACID DIIMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS97097-95-5
  • Purity/Analytical Methods: >99.0%
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97097-95-5 / 11,14,22,26-tetrachloro-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

Standard CAS: 97097-95-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97097-95-5
Multi CAS
Yes
Molecular Formula
C60H78CL4N2O4
Molecular Weight
1033.100000
Exact Mass
1032.468620
InChI
InChI=1S/C60H78Cl4N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-65-57(67)41-37-45(61)51-53-47(63)39-43-50-44(40-48(64)54(56(50)53)52-46(62)38-42(58(65)68)49(41)55(51)52)60(70)66(59(43)69)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-40H,3-36H2,1-2H3
InChIKey
LKVQVOQOQJVPQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
20
Fraction Csp3
0.6
Rotatable bonds
34
H-bond acceptors
4
Molar refractivity
297.52
TPSA
74.76

LogP / Solubility

WLOGP
20.07
MLOGP
17.76
XLogP3
23.9
Consensus LogP
20.58
Log S (ESOL)
-16.85
Class (ESOL)
Insoluble
Log S (Ali)
-22.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.11
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)
5.22

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
6

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