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CAS 1092522-74-1 [9]Cycloparaphenylene molecular structure lightbox
CAS RN: 1092522-74-1

[9]Cycloparaphenylene

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  • Product code: ICTC3465
  • Purity/Analytical Methods: >95.0%(HPLC)
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1092522-74-1 / decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),2(54),3,5(53),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),22,24,26,28,30,32,34,37,39,41,43-heptacosaene

[9]Cycloparaphenylene | [9]Cycloparaphenylene (This product is unavailable in the U.S.) | MFCD32062873

Standard CAS: 1092522-74-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092522-74-1
Multi CAS
No
Molecular Formula
C54H36
Molecular Weight
684.900000
Exact Mass
684.281701
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=C2C=C1
InChI
InChI=1S/C54H36/c1-2-38-4-3-37(1)39-5-7-41(8-6-39)43-13-15-45(16-14-43)47-21-23-49(24-22-47)51-29-31-53(32-30-51)54-35-33-52(34-36-54)50-27-25-48(26-28-50)46-19-17-44(18-20-46)42-11-9-40(38)10-12-42/h1-36H
InChIKey
BCBQSMROYIVIJC-UHFFFAOYSA-N
Synonyms
[9]Cycloparaphenylene [9]Cycloparaphenylene (This product is unavailable in the U.S.) MFCD32062873 decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene C54H36

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
54
Molar refractivity
228.92
TPSA
0.0000

LogP / Solubility

WLOGP
15
MLOGP
13.26
XLogP3
14.6
Consensus LogP
14.29
Log S (ESOL)
-14.28
Class (ESOL)
Insoluble
Log S (Ali)
-16.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.56
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)
3.75

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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