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CAS 215726-57-1 N,N’-bis[2-(4-fluoro-phenyl)-ethyl]-3,4,9,10-perylene tetradicarboxiMide molecular structure lightbox
CAS RN: 215726-57-1

N,N’-bis[2-(4-fluoro-phenyl)-ethyl]-3,4,9,10-perylene tetradicarboxiMide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS215726-57-1
  • Purity/Analytical Methods: >99.0%
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215726-57-1 / 7,18-bis[2-(4-fluorophenyl)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Standard CAS: 215726-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215726-57-1
Multi CAS
No
Molecular Formula
C40H24F2N2O4
Molecular Weight
634.600000
Exact Mass
634.170414
SMILES
C1=CC(=CC=C1CCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)CCC9=CC=C(C=C9)F)C2=O)F
InChI
InChI=1S/C40H24F2N2O4/c41-23-5-1-21(2-6-23)17-19-43-37(45)29-13-9-25-27-11-15-31-36-32(40(48)44(39(31)47)20-18-22-3-7-24(42)8-4-22)16-12-28(34(27)36)26-10-14-30(38(43)46)35(29)33(25)26/h1-16H,17-20H2
InChIKey
NTVKTKREOVPUHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
32
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
178.59
TPSA
74.76

LogP / Solubility

WLOGP
7.69
MLOGP
6.82
XLogP3
7.8
Consensus LogP
7.44
Log S (ESOL)
-8.72
Class (ESOL)
Insoluble
Log S (Ali)
-10.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
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)
-1.13

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
7

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