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CAS 561064-11-7 2-[4-(9,10-Di-2-naphthalenyl-2-anthracenyl)phenyl]-1-phenyl- molecular structure lightbox
CAS RN: 561064-11-7

2-[4-(9,10-Di-2-naphthalenyl-2-anthracenyl)phenyl]-1-phenyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS561064-11-7
  • Purity/Analytical Methods: >99.0%
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561064-11-7 / 2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole

Standard CAS: 561064-11-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
561064-11-7
Multi CAS
No
Molecular Formula
C53H34N2
Molecular Weight
698.800000
Exact Mass
698.272199
InChI
InChI=1S/C53H34N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h1-34H
InChIKey
VOZBMWWMIQGZGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
55
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
232.84
TPSA
17.82

LogP / Solubility

WLOGP
14.31
MLOGP
12.65
XLogP3
14.6
Consensus LogP
13.85
Log S (ESOL)
-13.6
Class (ESOL)
Insoluble
Log S (Ali)
-15.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.68
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)
3.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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