CAS RN: 1569900-71-5
Benzoic acid, 4,4′,4”,4”’-(1,3,6,8-pyrenetetrayltetra-2,1-ethynediyl)tetrakis-
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS1569900-71-5
- Purity/Analytical Methods: >99.0%
1569900-71-5 / 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
Basic Information
CAS
1569900-71-5
Multi CAS
No
Molecular Formula
C52H26O8
Molecular Weight
778.800000
Exact Mass
778.162768
SMILES
C1=CC(=CC=C1C#CC2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C#CC6=CC=C(C=C6)C(=O)O)C#CC7=CC=C(C=C7)C(=O)O)C#CC8=CC=C(C=C8)C(=O)O)C(=O)O
InChI
InChI=1S/C52H26O8/c53-49(54)35-13-1-31(2-14-35)9-21-39-29-40(22-10-32-3-15-36(16-4-32)50(55)56)44-27-28-46-42(24-12-34-7-19-38(20-8-34)52(59)60)30-41(45-26-25-43(39)47(44)48(45)46)23-11-33-5-17-37(18-6-33)51(57)58/h1-8,13-20,25-30H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKey
KKCMOJXVSJSNKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
40
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
227.67
TPSA
149.2
LogP / Solubility
WLOGP
8.98
MLOGP
7.97
XLogP3
11.2
Consensus LogP
9.38
Log S (ESOL)
-10.55
Class (ESOL)
Insoluble
Log S (Ali)
-12.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.65
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)
-1.1
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
6.5
Customers Also Viewed
-
![CAS 1569900-74-8 4,4′,4”,4”’-([1,1′-biphenyl]-3,3′,5,5′-tetrayltetrakis(ethyne-2,1-diyl))tetrabenzoic acid molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
4,4′,4”,4”’-([1,1′-biphenyl]-3,3′,5,5′-tetrayltetrakis(ethyne-2,1-diyl))tetrabenzoic acid
- CAS RN: 1569900-74-8
- Product Code: starshine_CAS1569900-74-8
- Purity/Analytical method: >99.0%
-
-
ent-Toddalolactone
- CAS RN: 1570054-19-1
- Product Code: starshine_CAS1570054-19-1
- Purity/Analytical method: >99.0%
-
5-(5-methyl-1-(3-(4-(methylsulfonyl)piperidin-1-yl)benzyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole
- CAS RN: 1570496-34-2
- Product Code: SSC-066237
-
3-(2-(6-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutanone
- CAS RN: 1571060-90-6
- Product Code: starshine_CAS1571060-90-6
- Purity/Analytical method: >99.0%
-
![CAS 1569900-74-8 4,4′,4”,4”’-([1,1′-biphenyl]-3,3′,5,5′-tetrayltetrakis(ethyne-2,1-diyl))tetrabenzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1569900-74-8.gif)
![CAS 1571060-90-6 3-(2-(6-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1571060-90-6.gif)
