![Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- structure](/static/products/6858/685830-40-4.webp)
Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-
TL;DR: Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- (CAS 685830-40-4) is a chemical compound with molecular formula C20H13N and molecular weight 267.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[6-(4-methylphenyl)hex-3-en-1,5-diynyl]benzonitrile
Also Known As: Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-, 2-[6-(4-Methylphenyl)hex-3-ene-1,5-diyn-1-yl]benzonitrile
| Molecular Formula | C20H13N |
|---|---|
| Molecular Weight | 267.10 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 267.1048 |
| Heavy Atoms | 21 |
| Complexity | 539.0 |
Chemical Identifiers
| CAS Number | 685830-40-4 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C#CC=CC#CC2=CC=CC=C2C#N |
| InChIKey | KTSSDKXIVFKYLJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- (CAS 685830-40-4), with molecular formula C20H13N and molecular weight 267.10 g/mol. IUPAC: 2-[6-(4-methylphenyl)hex-3-en-1,5-diynyl]benzonitrile.
Chemical Property Profile of Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-
Property Insights of Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-
The XLogP value of 5.1 indicates that Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-?
The CAS number of Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- is 685830-40-4.
What is the molecular formula of Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-?
The molecular formula of Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- is C20H13N.
What is the molecular weight of Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-?
The molecular weight of Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- is 267.10 g/mol.
Where can I buy Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-?
You can request a quote for Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]-?
Yes, KEHONG BIO provides custom synthesis services for Benzonitrile, 2-[6-(4-methylphenyl)-3-hexene-1,5-diynyl]- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.