3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine

C27H36N2 — CID 54372193

IUPAC3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine
SMILESCCCC=Cc1ccc(C#Cc2ccc(CCCCCCCCCC)nn2)cc1
InChIInChI=1S/C27H36N2/c1-3-5-7-8-9-10-11-13-15-26-22-23-27(29-28-26)21-20-25-18-16-24(17-19-25)14-12-6-4-2/h12,14,16-19,22-23H,3-11,13,15H2,1-2H3
InChIKeyUTZIMSBVWXJGIS-UHFFFAOYSA-N
MW388.60 g/mol
LogP7.37
Rot. Bonds12

About 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine

3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine (PubChem CID 54372193) has the molecular formula C27H36N2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine.

Molecular Properties

Compound Name3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine
PubChem CID54372193
Molecular FormulaC27H36N2
Molecular Weight388.60 g/mol
Exact Mass388.29
IUPAC Name3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine
SMILESCCCC=Cc1ccc(C#Cc2ccc(CCCCCCCCCC)nn2)cc1
InChIInChI=1S/C27H36N2/c1-3-5-7-8-9-10-11-13-15-26-22-23-27(29-28-26)21-20-25-18-16-24(17-19-25)14-12-6-4-2/h12,14,16-19,22-23H,3-11,13,15H2,1-2H3
InChIKeyUTZIMSBVWXJGIS-UHFFFAOYSA-N
XLogP7.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine?
The IUPAC name of 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine (CID 54372193) is 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine.
What is the SMILES notation for 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine?
The canonical SMILES for 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine is CCCC=Cc1ccc(C#Cc2ccc(CCCCCCCCCC)nn2)cc1.
What is the InChIKey of 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine?
The InChIKey is UTZIMSBVWXJGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2/c1-3-5-7-8-9-10-11-13-15-26-22-23-27(29-28-26)21-20-25-18-16-24(17-19-25)14-12-6-4-2/h12,14,16-19,22-23H,3-11,13,15H2,1-2H3.
What are the key properties of 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine?
3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine has a molecular weight of 388.60 g/mol, XLogP of 7.37, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine is sourced from PubChem (CID 54372193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).