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CAS 2311888-44-3 2,2′-(5′-(4-(cyanomethyl)phenyl)-[1,1′:3′,1”-terphenyl]-4,4”-diyl)diacetonitrile molecular structure lightbox
CAS RN: 2311888-44-3

2,2′-(5′-(4-(cyanomethyl)phenyl)-[1,1′:3′,1”-terphenyl]-4,4”-diyl)diacetonitrile

  • Product code: SSC-112599
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2311888-44-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

2311888-44-3 / 4-[2-[3,5-bis[2-(4-aminophenyl)ethynyl]phenyl]ethynyl]aniline

Standard CAS: 2311888-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2311888-44-3
Multi CAS
No
Molecular Formula
C30H21N3
Molecular Weight
423.500000
Exact Mass
423.173548
SMILES
C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)N)C#CC4=CC=C(C=C4)N)N
InChI
InChI=1S/C30H21N3/c31-28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(32)16-10-23)21-27(20-25)6-3-24-11-17-30(33)18-12-24/h7-21H,31-33H2
InChIKey
DIHBEBXSUDAGON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
136.95
TPSA
78.06

LogP / Solubility

WLOGP
4.63
MLOGP
4.1
XLogP3
5.9
Consensus LogP
4.88
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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