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CAS 224-41-9 DIBENZO(A,J)ANTHRACENE molecular structure lightbox
CAS RN: 224-41-9

DIBENZO(A,J)ANTHRACENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 10ml Out of stock 15 business days Inquiry
  • Product code: starshine_CAS224-41-9
  • Purity/Analytical Methods: >99.0%
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224-41-9 / pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

Standard CAS: 224-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224-41-9
Multi CAS
No
Molecular Formula
C22H14
Molecular Weight
278.300000
Exact Mass
278.109550
SMILES
C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C5=CC=CC=C5C=C4
InChI
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H
InChIKey
KLIHYVJAYWCEDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
22
Molar refractivity
96.47
TPSA
0.0000

LogP / Solubility

WLOGP
6.3
MLOGP
5.55
XLogP3
6.5
Consensus LogP
6.12
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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