CAS RN: 831222-16-3
2,2′-Spiro-Pye , 2,2′-Di-pyrenyl-9,9-spiro-bifluorene
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250415 | 10g | Out of stock | Inquiry |
- Product code: starshine_CAS831222-16-3
- Purity/Analytical Methods: >99.0%
831222-16-3 / 2,2'-di(pyren-1-yl)-9,9'-spirobi[fluorene]
Basic Information
CAS
831222-16-3
Multi CAS
No
Molecular Formula
C57H32
Molecular Weight
716.900000
Exact Mass
716.250401
InChI
InChI=1S/C57H32/c1-3-13-49-43(11-1)45-27-23-39(41-25-19-37-17-15-33-7-5-9-35-21-29-47(41)55(37)53(33)35)31-51(45)57(49)50-14-4-2-12-44(50)46-28-24-40(32-52(46)57)42-26-20-38-18-16-34-8-6-10-36-22-30-48(42)56(38)54(34)36/h1-32H
InChIKey
MAPCFLKVLLDGMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
56
Fraction Csp3
0.02
Rotatable bonds
2
Molar refractivity
241.02
TPSA
0.0000
LogP / Solubility
WLOGP
15.16
MLOGP
13.4
XLogP3
15.8
Consensus LogP
14.79
Log S (ESOL)
-14.43
Class (ESOL)
Insoluble
Log S (Ali)
-16.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.14
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)
3.67
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
10
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