![CAS 1333127-74-4 5“ ‘-(3’ ‘, 5’ ‘-dicarboxy [1,1’: 4 ‘, 1’ ‘-terphenyl] -4-yl) [1,1’: 4 ‘, 1’ ‘ : 4 ”, 1 ” ‘: 3’ ”, 1 ” ”: 4 ” ”, 1 ” ” ‘: 4’ ” ”, 1 ” ” ”-seven Phenyl) -3,3 ” ” ”, 5,5 ” ” ”-tetracarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1333127-74-4.gif)
CAS RN: 1333127-74-4
5“ ‘-(3’ ‘, 5’ ‘-dicarboxy [1,1’: 4 ‘, 1’ ‘-terphenyl] -4-yl) [1,1’: 4 ‘, 1’ ‘ : 4 ”, 1 ” ‘: 3’ ”, 1 ” ”: 4 ” ”, 1 ” ” ‘: 4’ ” ”, 1 ” ” ”-seven Phenyl) -3,3 ” ” ”, 5,5 ” ” ”-tetracarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250925 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1333127-74-4
- Purity/Analytical Methods: >99.0%
1333127-74-4 / 5-[4-[4-[3,5-bis[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1333127-74-4
Multi CAS
No
Molecular Formula
C66H42O12
Molecular Weight
1027.000000
Exact Mass
1026.267627
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CC(=CC(=C7)C(=O)O)C(=O)O)C8=CC=C(C=C8)C9=CC=C(C=C9)C1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C66H42O12/c67-61(68)55-28-52(29-56(34-55)62(69)70)46-19-7-40(8-20-46)37-1-13-43(14-2-37)49-25-50(44-15-3-38(4-16-44)41-9-21-47(22-10-41)53-30-57(63(71)72)35-58(31-53)64(73)74)27-51(26-49)45-17-5-39(6-18-45)42-11-23-48(24-12-42)54-32-59(65(75)76)36-60(33-54)66(77)78/h1-36H,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)
InChIKey
NFSVNVMPPWZNFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
60
Rotatable bonds
15
H-bond acceptors
6
H-bond donors
6
Molar refractivity
297.12
TPSA
223.8
LogP / Solubility
WLOGP
14.88
MLOGP
13.19
XLogP3
13.7
Consensus LogP
13.92
Log S (ESOL)
-15.16
Class (ESOL)
Insoluble
Log S (Ali)
-18.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.49
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)
1.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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