CAS 1000559-50-1 [1,1′:4′,1”-Terphenyl]-4,4”-diacetonitrile molecular structure

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CAS RN: 1000559-50-1

[1,1′:4′,1”-Terphenyl]-4,4”-diacetonitrile

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Product code: starshine_CAS1000559-50-1
Purity/Analytical Methods: >99.0%

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1000559-50-1 / 2-[4-[4-[4-(cyanomethyl)phenyl]phenyl]phenyl]acetonitrile

1000559-50-1 | 2,2'-([1,1':4',1''-Terphenyl]-4,4''-diyl)diacetonitrile | [1,1':4',1''-Terphenyl]-4,4''-diacetonitrile

Standard CAS: 1000559-50-1 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1000559-50-1

Multi CAS

Molecular Formula

C22H16N2

Molecular Weight

308.400000

Exact Mass

308.131349

SMILES

C1=CC(=CC=C1CC#N)C2=CC=C(C=C2)C3=CC=C(C=C3)CC#N

InChI

InChI=1S/C22H16N2/c23-15-13-17-1-5-19(6-2-17)21-9-11-22(12-10-21)20-7-3-18(4-8-20)14-16-24/h1-12H,13-14H2

InChIKey

LOOBBJAIFIHGAO-UHFFFAOYSA-N

Synonyms

1000559-50-1 2,2'-([1,1':4',1''-Terphenyl]-4,4''-diyl)diacetonitrile [1,1':4',1''-Terphenyl]-4,4''-diacetonitrile MFCD09924359 2-[4-[4-[4-(cyanomethyl)phenyl]phenyl]phenyl]acetonitrile

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.09

Rotatable bonds

H-bond acceptors

Molar refractivity

95.95

TPSA

47.58

LogP / Solubility

WLOGP

5.15

MLOGP

4.55

XLogP3

4.5

Consensus LogP

4.73

Log S (ESOL)

-5.29

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.81

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-6.42

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-0.94

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

2.5

[1,1′:4′,1”-Terphenyl]-4,4”-diacetonitrile

Product Availability

1000559-50-1 / 2-[4-[4-[4-(cyanomethyl)phenyl]phenyl]phenyl]acetonitrile

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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