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CAS 28496-11-9 1,3,6,8-tetracyanopyrene molecular structure lightbox
CAS RN: 28496-11-9

1,3,6,8-tetracyanopyrene

  • Product code: SSC-129878
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 28496-11-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

28496-11-9 / pyrene-1,3,6,8-tetracarbonitrile

Standard CAS: 28496-11-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28496-11-9
Multi CAS
No
Molecular Formula
C20H6N4
Molecular Weight
302.300000
Exact Mass
302.059246
SMILES
C1=CC2=C3C(=C(C=C2C#N)C#N)C=CC4=C(C=C(C1=C43)C#N)C#N
InChI
InChI=1S/C20H6N4/c21-7-11-5-13(9-23)17-3-4-18-14(10-24)6-12(8-22)16-2-1-15(11)19(17)20(16)18/h1-6H
InChIKey
UQUSWFUNTREYGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
H-bond acceptors
4
Molar refractivity
89.01
TPSA
95.16

LogP / Solubility

WLOGP
4.07
MLOGP
3.59
XLogP3
3.9
Consensus LogP
3.85
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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