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CAS 1222105-42-1 [7]Cycloparaphenylene molecular structure lightbox
CAS RN: 1222105-42-1

[7]Cycloparaphenylene

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 1mg Out of stock 5-7 business days Inquiry
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Batchno.20260604 10mg Out of stock Inquiry
  • Product code: ICTC3571
  • Purity/Analytical Methods: >98.0%(HPLC)
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1222105-42-1 / octacyclo[24.2.2.22,5.26,9.210,13.214,17.218,21.222,25]dotetraconta-1(28),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18,20,22,24,26,29,31,33-henicosaene

Standard CAS: 1222105-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1222105-42-1
Multi CAS
No
Molecular Formula
C42H28
Molecular Weight
532.700000
Exact Mass
532.219101
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=C2C=C8
InChI
InChI=1S/C42H28/c1-2-30-4-3-29(1)31-5-7-33(8-6-31)35-13-15-37(16-14-35)39-21-23-41(24-22-39)42-27-25-40(26-28-42)38-19-17-36(18-20-38)34-11-9-32(30)10-12-34/h1-28H
InChIKey
WGYDELDXZJCAJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
42
Molar refractivity
178.05
TPSA
0.0000

LogP / Solubility

WLOGP
11.67
MLOGP
10.31
XLogP3
11.4
Consensus LogP
11.13
Log S (ESOL)
-11.23
Class (ESOL)
Insoluble
Log S (Ali)
-12.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.81
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)
2.32

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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