![CAS 1222105-46-5 [10]Cycloparaphenylene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/c3493-jpgcontextbwfzdgvyfhjvb3r8ndi4otz8aw1hz2uvanblz3xozmqvadmwlzg5mjk2nzk1mdc0odyvqzm0otmuanbnfdfmythkntviyjfjmgrhodc3ztbhnwywmdi5nzu5zjhhzmqznjuymdhhztvlngm1ndm0ywmwzjvhnmnlmjljmda.jpeg)
CAS RN: 1222105-46-5
[10]Cycloparaphenylene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250101 | 10mg | Out of stock | Inquiry |
- Product code: ICTC3493
- Purity/Analytical Methods: >98.0%(HPLC)
1222105-46-5 / undecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
Basic Information
CAS
1222105-46-5
Multi CAS
No
Molecular Formula
C60H40
Molecular Weight
761.000000
Exact Mass
760.313001
SMILES
C1=CC2=CC=C1C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CC=C(C=C7)C8=CC=C(C=C8)C9=CC=C(C=C9)C1=CC=C(C=C1)C1=CC=C2C=C1
InChI
InChI=1S/C60H40/c1-2-42-4-3-41(1)43-5-7-45(8-6-43)47-13-15-49(16-14-47)51-21-23-53(24-22-51)55-29-31-57(32-30-55)59-37-39-60(40-38-59)58-35-33-56(34-36-58)54-27-25-52(26-28-54)50-19-17-48(18-20-50)46-11-9-44(42)10-12-46/h1-40H
InChIKey
AZQFSRJNZXMCKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
60
Molar refractivity
254.36
TPSA
0.0000
LogP / Solubility
WLOGP
16.67
MLOGP
14.74
XLogP3
16.3
Consensus LogP
15.9
Log S (ESOL)
-15.8
Class (ESOL)
Insoluble
Log S (Ali)
-17.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.44
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)
4.47
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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