CAS RN: 1821122-35-3
2,3,6,7,10,11-hexa(4′-carboxyphenyl) trimethylene
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.20250115 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1821122-35-3
- Purity/Analytical Methods: >99.0%
1821122-35-3 / 4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid
Basic Information
CAS
1821122-35-3
Multi CAS
No
Molecular Formula
C60H36O12
Molecular Weight
948.900000
Exact Mass
948.220677
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=C2)C4=CC(=C(C=C4C5=CC(=C(C=C35)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C(=O)O)C1=CC=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C60H36O12/c61-55(62)37-13-1-31(2-14-37)43-25-49-50(26-44(43)32-3-15-38(16-4-32)56(63)64)52-28-46(34-7-19-40(20-8-34)58(67)68)48(36-11-23-42(24-12-36)60(71)72)30-54(52)53-29-47(35-9-21-41(22-10-35)59(69)70)45(27-51(49)53)33-5-17-39(18-6-33)57(65)66/h1-30H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKey
HXZAMJHLUWBFFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
72
Aromatic heavy atom count
54
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
6
Molar refractivity
273.33
TPSA
223.8
LogP / Solubility
WLOGP
13.34
MLOGP
11.83
XLogP3
11.8
Consensus LogP
12.32
Log S (ESOL)
-13.89
Class (ESOL)
Insoluble
Log S (Ali)
-16.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.34
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)
0.96
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
7.5
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