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CAS 121706-21-6 Tetrakis(4-cyanophenyl)methane molecular structure lightbox
CAS RN: 121706-21-6

Tetrakis(4-cyanophenyl)methane

  • Product code: SSC-024342
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 121706-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

121706-21-6 / 4-[tris(4-cyanophenyl)methyl]benzonitrile

Standard CAS: 121706-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121706-21-6
Multi CAS
No
Molecular Formula
C29H16N4
Molecular Weight
420.500000
Exact Mass
420.137497
SMILES
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)(C3=CC=C(C=C3)C#N)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C29H16N4/c30-17-21-1-9-25(10-2-21)29(26-11-3-22(18-31)4-12-26,27-13-5-23(19-32)6-14-27)28-15-7-24(20-33)8-16-28/h1-16H
InChIKey
HXZGMLINTVQVPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.03
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
123.61
TPSA
95.16

LogP / Solubility

WLOGP
5.56
MLOGP
4.92
XLogP3
5.8
Consensus LogP
5.43
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

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

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