![CAS 160780-82-5 1,3,5-Tris[4-(9-carbazolyl)phenyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3439-jpgcontextbwfzdgvyfhjvb3r8nda5ntl8aw1hz2uvanblz3xozwuvadkwlzg5mzi3mdkymzy3njyvvdm0mzkuanbnfdu4mmvmndk0yzzhyznhnjcwnwmwntvimzc2mjczy2jjymyyntvmode5odawzwizndzhngq3zjm5zjllmzkwytm.jpeg)
CAS RN: 160780-82-5
1,3,5-Tris[4-(9-carbazolyl)phenyl]benzene
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTT3439
- Purity/Analytical Methods: >98.0%(HPLC)(N)
160780-82-5 / 9-[4-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole
Basic Information
CAS
160780-82-5
Multi CAS
No
Molecular Formula
C60H39N3
Molecular Weight
802.000000
Exact Mass
801.314398
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=C(C=C4)C5=CC(=CC(=C5)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=CC=CC=C97)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C21
InChI
InChI=1S/C60H39N3/c1-7-19-55-49(13-1)50-14-2-8-20-56(50)61(55)46-31-25-40(26-32-46)43-37-44(41-27-33-47(34-28-41)62-57-21-9-3-15-51(57)52-16-4-10-22-58(52)62)39-45(38-43)42-29-35-48(36-30-42)63-59-23-11-5-17-53(59)54-18-6-12-24-60(54)63/h1-39H
InChIKey
XCICDYGIJBPNPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
63
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
265.77
TPSA
14.79
LogP / Solubility
WLOGP
15.98
MLOGP
14.13
XLogP3
16
Consensus LogP
15.37
Log S (ESOL)
-15.22
Class (ESOL)
Insoluble
Log S (Ali)
-17.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.86
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)
3.73
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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