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CAS 685114-67-4 [1,1′:4′,1”:3”,1”’:4”’,1””-Quinquephenyl]-4,4””-dicarbonitrile, 5”-(4′-cyano[1,1′-biphenyl]-4-yl)- (9CI) molecular structure lightbox
CAS RN: 685114-67-4

[1,1′:4′,1”:3”,1”’:4”’,1””-Quinquephenyl]-4,4””-dicarbonitrile, 5”-(4′-cyano[1,1′-biphenyl]-4-yl)- (9CI)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250401 100mg / 500mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS685114-67-4
  • Purity/Analytical Methods: >99.0%
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685114-67-4 / 4-[4-[3,5-bis[4-(4-cyanophenyl)phenyl]phenyl]phenyl]benzonitrile

Standard CAS: 685114-67-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
685114-67-4
Multi CAS
No
Molecular Formula
C45H27N3
Molecular Weight
609.700000
Exact Mass
609.220498
InChI
InChI=1S/C45H27N3/c46-28-31-1-7-34(8-2-31)37-13-19-40(20-14-37)43-25-44(41-21-15-38(16-22-41)35-9-3-32(29-47)4-10-35)27-45(26-43)42-23-17-39(18-24-42)36-11-5-33(30-48)6-12-36/h1-27H
InChIKey
OXAPIOTUUHMVCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
42
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
193.2
TPSA
71.37

LogP / Solubility

WLOGP
11.3
MLOGP
10
XLogP3
10.8
Consensus LogP
10.7
Log S (ESOL)
-10.99
Class (ESOL)
Insoluble
Log S (Ali)
-12.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.73
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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