3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile

C41H60N6O — CID 70445213

About 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile

3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile (PubChem CID 70445213) has the molecular formula C41H60N6O and a molecular weight of 652.97 g/mol. Its IUPAC name is 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile.

Molecular Properties

• Compound Name: 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile
• PubChem CID: 70445213
• Molecular Formula: C41H60N6O
• Molecular Weight: 652.97 g/mol
• Exact Mass: 652.48
• IUPAC Name: 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile
• SMILES: CCCC1CCC(C(C#N)Cc2ccc(CCCCC(=O)CCCCc3ccc(CC(C#N)C4CCC(CCC)CC4)nn3)nn2)CC1
• InChI: InChI=1S/C41H60N6O/c1-3-9-31-15-19-33(20-16-31)35(29-42)27-39-25-23-37(44-46-39)11-5-7-13-41(48)14-8-6-12-38-24-26-40(47-45-38)28-36(30-43)34-21-17-32(10-4-2)18-22-34/h23-26,31-36H,3-22,27-28H2,1-2H3
• InChIKey: CEMNXYRGQJSUNW-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 116.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.97
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile?

The IUPAC name of 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile (CID 70445213) is 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile.

What is the SMILES notation for 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile?

The canonical SMILES for 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile is CCCC1CCC(C(C#N)Cc2ccc(CCCCC(=O)CCCCc3ccc(CC(C#N)C4CCC(CCC)CC4)nn3)nn2)CC1.

What is the InChIKey of 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile?

The InChIKey is CEMNXYRGQJSUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N6O/c1-3-9-31-15-19-33(20-16-31)35(29-42)27-39-25-23-37(44-46-39)11-5-7-13-41(48)14-8-6-12-38-24-26-40(47-45-38)28-36(30-43)34-21-17-32(10-4-2)18-22-34/h23-26,31-36H,3-22,27-28H2,1-2H3.

What are the key properties of 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile?

3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile has a molecular weight of 652.97 g/mol, XLogP of 9.54, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile is sourced from PubChem (CID 70445213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).