CAS RN: 1185909-06-1
3,3′,5,5′-tetrakis(pyridin-4-ylethynyl)-1,1′-biphenyl
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock1 grade group
- Product code: starshine_CAS1185909-06-1
- Purity/Analytical Methods: >99.0%
1185909-06-1 / 4-[2-[3-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
3,3',5,5'-Tetrakis(pyridin-4-ylethynyl)-1,1'-biphenyl | CS-0170244 | H40460
Basic Information
CAS
1185909-06-1
Multi CAS
No
Molecular Formula
C40H22N4
Molecular Weight
558.600000
Exact Mass
558.184447
SMILES
C1=CN=CC=C1C#CC2=CC(=CC(=C2)C3=CC(=CC(=C3)C#CC4=CC=NC=C4)C#CC5=CC=NC=C5)C#CC6=CC=NC=C6
InChI
InChI=1S/C40H22N4/c1(31-9-17-41-18-10-31)5-35-25-36(6-2-32-11-19-42-20-12-32)28-39(27-35)40-29-37(7-3-33-13-21-43-22-14-33)26-38(30-40)8-4-34-15-23-44-24-16-34/h9-30H
InChIKey
KSSJDVSJCJKTPX-UHFFFAOYSA-N
Synonyms
3,3',5,5'-Tetrakis(pyridin-4-ylethynyl)-1,1'-biphenyl
CS-0170244
H40460
4,4',4'',4'''-([1,1'-Biphenyl]-3,3',5,5'-tetrayltetra-2,1-ethynediyl)tetrakis[pyridine]
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
36
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
172.75
TPSA
51.56
LogP / Solubility
WLOGP
6.53
MLOGP
5.79
XLogP3
7.3
Consensus LogP
6.54
Log S (ESOL)
-7.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
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)
-1.49
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
5.5
Customers Also Viewed
-
Vitexdoin A
- CAS RN: 1186021-77-1
- Product Code: starshine_CAS1186021-77-1
- Purity/Analytical method: >99.0%
-
alpha-[3-(1,1-Dimethylethoxy)-3-oxopropyl]-omega-hydroxypoly(oxy-1,2-ethanediyl)
- CAS RN: 1186025-29-5
- Product Code: SSC-018445
-
4-TRIMETHYLSILYLBENZENEBORONIC ACID PINACOL ESTER
- CAS RN: 1186026-67-4
- Product Code: SSC-018446
-
dimethyl 2-(bromomethyl)-[1,1′-biphenyl]-4,4′-dicarboxylate
- CAS RN: 1186048-29-2
- Product Code: starshine_CAS1186048-29-2
- Purity/Analytical method: >99.0%
-
Betamethasone Tripropionate
- CAS RN: 1186048-33-8
- Product Code: starshine_CAS1186048-33-8
- Purity/Analytical method: >99.0%
-
1,1,1-Trifluoro-N-[(2R)-2-pyrrolidinylmethyl]-methanesulfonamide
- CAS RN: 1186049-30-8
- Product Code: starshine_CAS1186049-30-8
- Purity/Analytical method: >99.0%
![CAS 1186025-29-5 alpha-[3-(1,1-Dimethylethoxy)-3-oxopropyl]-omega-hydroxypoly(oxy-1,2-ethanediyl) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1186025-29-5.gif)
![CAS 1186048-29-2 dimethyl 2-(bromomethyl)-[1,1′-biphenyl]-4,4′-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1186048-29-2.gif)
![CAS 1186049-30-8 1,1,1-Trifluoro-N-[(2R)-2-pyrrolidinylmethyl]-methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1186049-30-8.gif)