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CAS 1217269-85-6 [8]Cycloparaphenylene molecular structure lightbox
CAS RN: 1217269-85-6

[8]Cycloparaphenylene

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251114 10mg Out of stock Inquiry
Batchno.20251214 10mg In stock Shanghai Inquiry
  • Product code: ICTC3544
  • Purity/Analytical Methods: >95.0%(HPLC)
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1217269-85-6 / nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene

Standard CAS: 1217269-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217269-85-6
Multi CAS
No
Molecular Formula
C48H32
Molecular Weight
608.800000
Exact Mass
608.250401
SMILES
C1=CC2=C3C=CC(=C4C=CC(=C5C=CC(=C6C=CC(=C7C=CC(=C8C=CC(=C9C=CC(=C1C=C2)C=C9)C=C8)C=C7)C=C6)C=C5)C=C4)C=C3
InChI
InChI=1S/C48H32/c1-2-34-4-3-33(1)35-5-7-37(8-6-35)39-13-15-41(16-14-39)43-21-23-45(24-22-43)47-29-31-48(32-30-47)46-27-25-44(26-28-46)42-19-17-40(18-20-42)38-11-9-36(34)10-12-38/h1-32H
InChIKey
KOSJMHFAWQDZFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
48
Molar refractivity
192.91
TPSA
0.0000

LogP / Solubility

WLOGP
10.3
MLOGP
9.11
XLogP3
9.4
Consensus LogP
9.6
Log S (ESOL)
-10.84
Class (ESOL)
Insoluble
Log S (Ali)
-11.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.16
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)
0.88

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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