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: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
1246467-58-2 / 3,5-di(pyren-1-yl)pyridine
Basic Information
CAS
1246467-58-2
Multi CAS
No
Molecular Formula
C37H21N
Molecular Weight
479.600000
Exact Mass
479.167400
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C5=CC(=CN=C5)C6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6
InChI
InChI=1S/C37H21N/c1-3-22-7-9-26-11-15-30(32-17-13-24(5-1)34(22)36(26)32)28-19-29(21-38-20-28)31-16-12-27-10-8-23-4-2-6-25-14-18-33(31)37(27)35(23)25/h1-21H
InChIKey
YNTQHSDEZACXAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
38
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
162.52
TPSA
12.89
LogP / Solubility
WLOGP
10.21
MLOGP
9.02
XLogP3
10.3
Consensus LogP
9.84
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-10.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.49
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)
1.6
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
7
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