Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate)
TL;DR: Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) (CAS 107817-50-5) is a chemical compound with molecular formula C20H12N2O8 and molecular weight 408.05936 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-(4-nitrobenzoyl)oxyhexa-2,4-diynyl 4-nitrobenzoate
Also Known As: hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate), 6-(4-nitrobenzoyl)oxyhexa-2,4-diynyl 4-nitrobenzoate
Technical Specifications
| Molecular Formula | C20H12N2O8 |
| Molecular Weight | 408.05936 g/mol |
| XLogP | 3.4 |
| Topological Polar Surface Area (TPSA) | 144.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 408.05936 Da |
| Heavy Atoms | 30 |
| Complexity | 717.0 |
| SMILES | C1=CC(=CC=C1C(=O)OCC#CC#CCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | FLZSRDMSJNSSTP-UHFFFAOYSA-N |
Chemical Property Profile of Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate)
Property Insights of Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate)
The XLogP value of 3.4 indicates that Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.0 Ų indicates high polarity, suggesting Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate)?
The CAS number of Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) is 107817-50-5.
What is the molecular formula of Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate)?
The molecular formula of Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) is C20H12N2O8.
What is the molecular weight of Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate)?
The molecular weight of Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) is 408.05936 g/mol.
Where can I buy Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate)?
You can request a quote for Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate)?
Yes, CoreyChem provides custom synthesis services for Hexa-2,4-diyne-1,6-diyl bis(4-nitrobenzoate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.