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CAS 1444821-91-3 1,6-di(pyridin-4-yl)pyrene molecular structure lightbox
CAS RN: 1444821-91-3

1,6-di(pyridin-4-yl)pyrene

  • Product code: SSC-055670
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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 1444821-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1444821-91-3 / 4-(6-pyridin-4-ylpyren-1-yl)pyridine

Standard CAS: 1444821-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1444821-91-3
Multi CAS
No
Molecular Formula
C26H16N2
Molecular Weight
356.400000
Exact Mass
356.131349
SMILES
C1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3)C5=CC=NC=C5)C6=CC=NC=C6
InChI
InChI=1S/C26H16N2/c1-5-21(17-9-13-27-14-10-17)23-8-4-20-2-6-22(18-11-15-28-16-12-18)24-7-3-19(1)25(23)26(20)24/h1-16H
InChIKey
LTMUKJMMVBKYHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
28
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
116.61
TPSA
25.78

LogP / Solubility

WLOGP
6.71
MLOGP
5.92
XLogP3
6.1
Consensus LogP
6.24
Log S (ESOL)
-6.88
Class (ESOL)
Insoluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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