3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

C23H20N4 — CID 140949051

About 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene (PubChem CID 140949051) has the molecular formula C23H20N4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• PubChem CID: 140949051
• Molecular Formula: C23H20N4
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.17
• IUPAC Name: 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• SMILES: CCc1cccc(CC)c1-c1cnc2c3ccccc3c3ncncc3n12
• InChI: InChI=1S/C23H20N4/c1-3-15-8-7-9-16(4-2)21(15)19-13-25-23-18-11-6-5-10-17(18)22-20(27(19)23)12-24-14-26-22/h5-14H,3-4H2,1-2H3
• InChIKey: QCUAUAWLEOLJJU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?

The IUPAC name of 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene (CID 140949051) is 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene.

What is the SMILES notation for 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?

The canonical SMILES for 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene is CCc1cccc(CC)c1-c1cnc2c3ccccc3c3ncncc3n12.

What is the InChIKey of 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?

The InChIKey is QCUAUAWLEOLJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4/c1-3-15-8-7-9-16(4-2)21(15)19-13-25-23-18-11-6-5-10-17(18)22-20(27(19)23)12-24-14-26-22/h5-14H,3-4H2,1-2H3.

What are the key properties of 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?

3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene has a molecular weight of 352.44 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 140949051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).