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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
517-51-1 / 5,6,11,12-tetraphenyltetracene
Basic Information
CAS
517-51-1
Multi CAS
No
Molecular Formula
C42H28
Molecular Weight
532.700000
Exact Mass
532.219101
InChI
InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H
InChIKey
YYMBJDOZVAITBP-UHFFFAOYSA-N
Physical Properties
Physical Description
Dark brown or red powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
42
Rotatable bonds
4
Molar refractivity
180.7
TPSA
0.0000
LogP / Solubility
WLOGP
11.81
MLOGP
10.44
XLogP3
12.2
Consensus LogP
11.48
Log S (ESOL)
-11.06
Class (ESOL)
Insoluble
Log S (Ali)
-12.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.41
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.42
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
6.5
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