CAS RN: 1885094-82-5
Benzoic acid, 4,4′,4”,4”’-(2,5,8,11-perylenetetrayl)tetrakis-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250826 | 50mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1885094-82-5
- Purity/Analytical Methods: >99.0%
1885094-82-5 / 4-[5,8,11-tris(4-carboxyphenyl)perylen-2-yl]benzoic acid
Basic Information
CAS
1885094-82-5
Multi CAS
No
Molecular Formula
C48H28O8
Molecular Weight
732.700000
Exact Mass
732.178418
SMILES
C1=CC(=CC=C1C2=CC3=CC(=CC4=C3C(=C2)C5=CC(=CC6=CC(=CC4=C65)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C(=O)O)C(=O)O
InChI
InChI=1S/C48H28O8/c49-45(50)29-9-1-25(2-10-29)33-17-37-18-34(26-3-11-30(12-4-26)46(51)52)23-41-42-24-36(28-7-15-32(16-8-28)48(55)56)20-38-19-35(27-5-13-31(14-6-27)47(53)54)22-40(44(38)42)39(21-33)43(37)41/h1-24H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKey
DTIZXLIEKUHXPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
44
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
217.23
TPSA
149.2
LogP / Solubility
WLOGP
11.2
MLOGP
9.92
XLogP3
10.4
Consensus LogP
10.51
Log S (ESOL)
-11.49
Class (ESOL)
Insoluble
Log S (Ali)
-13.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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