3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C25H16N4 — CID 176776056

About 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 176776056) has the molecular formula C25H16N4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 176776056
• Molecular Formula: C25H16N4
• Molecular Weight: 372.43 g/mol
• Exact Mass: 372.14
• IUPAC Name: 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: c1ccc(-c2nc3c4cccnc4c4cnccc4n3c2-c2ccccc2)cc1
• InChI: InChI=1S/C25H16N4/c1-3-8-17(9-4-1)22-24(18-10-5-2-6-11-18)29-21-13-15-26-16-20(21)23-19(25(29)28-22)12-7-14-27-23/h1-16H
• InChIKey: CUDBGLNIKSSQEK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.43
LogP ≤ 5	5.76
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 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 176776056) is 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is c1ccc(-c2nc3c4cccnc4c4cnccc4n3c2-c2ccccc2)cc1.

What is the InChIKey of 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is CUDBGLNIKSSQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4/c1-3-8-17(9-4-1)22-24(18-10-5-2-6-11-18)29-21-13-15-26-16-20(21)23-19(25(29)28-22)12-7-14-27-23/h1-16H.

What are the key properties of 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 372.43 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diphenyl-2,5,11,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 176776056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).