![CAS 2280936-20-9 (11bS)-2,6-Di-1-pyrenyl-4-hydroxy-4-oxide-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2280936-20-9.gif)
CAS RN: 2280936-20-9
(11bS)-2,6-Di-1-pyrenyl-4-hydroxy-4-oxide-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-111035
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
2280936-20-9 / 13-hydroxy-10,16-di(pyren-1-yl)-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
Basic Information
CAS
2280936-20-9
Multi CAS
No
Molecular Formula
C52H29O4P
Molecular Weight
748.800000
Exact Mass
748.180346
SMILES
C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6)OP(=O)(O3)O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C52H29O4P/c53-57(54)55-51-43(39-23-19-33-17-15-29-9-5-11-31-21-25-41(39)47(33)45(29)31)27-35-7-1-3-13-37(35)49(51)50-38-14-4-2-8-36(38)28-44(52(50)56-57)40-24-20-34-18-16-30-10-6-12-32-22-26-42(40)48(34)46(30)32/h1-28H,(H,53,54)
InChIKey
BURAIYJGBUYIQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
52
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
236.25
TPSA
55.76
LogP / Solubility
WLOGP
14.66
MLOGP
12.97
XLogP3
14.3
Consensus LogP
13.98
Log S (ESOL)
-14.26
Class (ESOL)
Insoluble
Log S (Ali)
-16.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.94
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)
3.12
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
9
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![CAS 2283330-44-7 Oxazole, 2,2′-[2-[4-(1,1-dimethylethyl)phenyl]-1-[[4-(1,1-dimethylethyl)phenyl]methyl]ethylidene]bis[4-(1,1-dimethylethyl)-4,5-dihydro-, (4S,4’S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2283330-44-7.gif)
