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CAS 2086725-21-3 NDI12-4Br molecular structure lightbox
CAS RN: 2086725-21-3

NDI12-4Br

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4 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250915 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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Batchno.20260331 1g Out of stock Inquiry
Batchno.20250402 250mg Out of stock Inquiry
  • Product code: starshine_CAS2086725-21-3
  • Purity/Analytical Methods: >99.0%
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2086725-21-3 / 2,3,9,10-tetrabromo-6,13-didodecyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

Standard CAS: 2086725-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2086725-21-3
Multi CAS
No
Molecular Formula
C38H50Br4N2O4
Molecular Weight
918.400000
Exact Mass
918.046310
SMILES
CCCCCCCCCCCCN1C(=O)C2=C(C(=C3C4=C2C(=C(C(=C4C(=O)N(C3=O)CCCCCCCCCCCC)Br)Br)C1=O)Br)Br
InChI
InChI=1S/C38H50Br4N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-43-35(45)27-25-26-29(33(41)31(27)39)37(47)44(24-22-20-18-16-14-12-10-8-6-4-2)38(48)30(26)34(42)32(40)28(25)36(43)46/h3-24H2,1-2H3
InChIKey
NIWVLYZZXSMFCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
10
Fraction Csp3
0.63
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
209.17
TPSA
74.76

LogP / Solubility

WLOGP
12.92
MLOGP
11.46
XLogP3
15.1
Consensus LogP
13.16
Log S (ESOL)
-12.38
Class (ESOL)
Insoluble
Log S (Ali)
-16.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19
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)
0.85

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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