CAS RN: 1800552-46-8
1800552-46-8
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS1800552-46-8
- Purity/Analytical Methods: >99.0%
1800552-46-8 / 4-[4-[4-(4-cyanophenyl)-N-[4-(4-cyanophenyl)phenyl]anilino]phenyl]benzonitrile
Basic Information
CAS
1800552-46-8
Multi CAS
No
Molecular Formula
C39H24N4
Molecular Weight
548.600000
Exact Mass
548.200097
SMILES
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=C(C=C4)C#N)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C39H24N4/c40-25-28-1-7-31(8-2-28)34-13-19-37(20-14-34)43(38-21-15-35(16-22-38)32-9-3-29(26-41)4-10-32)39-23-17-36(18-24-39)33-11-5-30(27-42)6-12-33/h1-24H
InChIKey
XVTLXVUSHIRJCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
36
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
171.58
TPSA
74.61
LogP / Solubility
WLOGP
9.77
MLOGP
8.64
XLogP3
9.2
Consensus LogP
9.2
Log S (ESOL)
-9.62
Class (ESOL)
Insoluble
Log S (Ali)
-11.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.06
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.87
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
Customers Also Viewed
-
![CAS 1800580-10-2 9-[1,1′-Biphenyl]-3-yl-3,3′-bi-9H-carbazole molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
9-[1,1′-Biphenyl]-3-yl-3,3′-bi-9H-carbazole
- CAS RN: 1800580-10-2
- Product Code: starshine_CAS1800580-10-2
- Purity/Analytical method: >99.0%
-
(R)-3-Amino-piperidine-2,6-dione hydrochloride
- CAS RN: 1801140-47-5
- Product Code: SSC-080476
-
4-Oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
- CAS RN: 1801143-25-8
- Product Code: starshine_CAS1801143-25-8
- Purity/Analytical method: >99.0%
-
(11aR)-3,7-Bis(2,4,6-trimethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-5-oxide-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin
- CAS RN: 1801196-27-9
- Product Code: SSC-080481
-
1-(Methoxycarbonyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
- CAS RN: 1801203-48-4
- Product Code: SSC-080483
-
2,2′,7,7′-tetramethoxy-9,9′-spirobi[fluorene
- CAS RN: 1801236-29-2
- Product Code: starshine_CAS1801236-29-2
- Purity/Analytical method: >99.0%
![CAS 1800580-10-2 9-[1,1′-Biphenyl]-3-yl-3,3′-bi-9H-carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1800580-10-2.gif)
![CAS 1801143-25-8 4-Oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1801143-25-8.gif)
![CAS 1801196-27-9 (11aR)-3,7-Bis(2,4,6-trimethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-5-oxide-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1801196-27-9.gif)
![CAS 1801203-48-4 1-(Methoxycarbonyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1801203-48-4.gif)
