![CAS 156980-13-1 [6]Cycloparaphenylene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/c3386-jpgcontextbwfzdgvyfhjvb3r8ndk2njn8aw1hz2uvanblz3xoowyvadhklzg5mjk2nzu2nda4njivqzmzodyuanbnfdfiywvhoddimddhmznmntqxmjm1owixmtniy2mzy2jhymywmzg2mdyyymrinjeyzwu1ntzkndg4mgrkyjg0mwq.jpeg)
CAS RN: 156980-13-1
[6]Cycloparaphenylene
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: ICTC3386
- Purity/Analytical Methods: >98.0%(HPLC)
156980-13-1 / heptacyclo[20.2.2.22,5.26,9.210,13.214,17.218,21]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene
Basic Information
CAS
156980-13-1
Multi CAS
No
Molecular Formula
C36H24
Molecular Weight
456.600000
Exact Mass
456.187801
SMILES
C1=CC2=C3C=CC(=C4C=CC(=C5C=CC(=C6C=CC(=C7C=CC(=C1C=C2)C=C7)C=C6)C=C5)C=C4)C=C3
InChI
InChI=1S/C36H24/c1-2-26-4-3-25(1)27-5-7-29(8-6-27)31-13-15-33(16-14-31)35-21-23-36(24-22-35)34-19-17-32(18-20-34)30-11-9-28(26)10-12-30/h1-24H
InChIKey
HNGGBZMJWQRDDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
36
Molar refractivity
144.68
TPSA
0.0000
LogP / Solubility
WLOGP
7.72
MLOGP
6.83
XLogP3
7
Consensus LogP
7.18
Log S (ESOL)
-8.28
Class (ESOL)
Insoluble
Log S (Ali)
-8.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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