CAS RN: 909712-63-6

2,6-Di(9H-carbazol-9-yl)anthracene-9,10-dione

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  • Product code: starshine_CAS909712-63-6
  • Purity/Analytical Methods: >99.0%
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909712-63-6 / 2,6-di(carbazol-9-yl)anthracene-9,10-dione

Standard CAS: 909712-63-6 Multi CAS: No

Basic Information

CAS
909712-63-6
Multi CAS
No
Molecular Formula
C38H22N2O2
Molecular Weight
538.600000
Exact Mass
538.168128
InChI
InChI=1S/C38H22N2O2/c41-37-30-20-18-24(40-35-15-7-3-11-27(35)28-12-4-8-16-36(28)40)22-32(30)38(42)29-19-17-23(21-31(29)37)39-33-13-5-1-9-25(33)26-10-2-6-14-34(26)39/h1-22H
InChIKey
PGSSOHYXCTUKCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
168.43
TPSA
44

LogP / Solubility

WLOGP
8.66
MLOGP
7.66
XLogP3
9
Consensus LogP
8.44
Log S (ESOL)
-9.17
Class (ESOL)
Insoluble
Log S (Ali)
-10.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.59
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)
0.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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