3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C28H22N4 — CID 176776045

About 3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 176776045) has the molecular formula C28H22N4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-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-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 176776045
• Molecular Formula: C28H22N4
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.18
• IUPAC Name: 3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1cc(C)c(-c2nc3c4cccnc4c4ncccc4n3c2-c2ccccc2)c(C)c1
• InChI: InChI=1S/C28H22N4/c1-17-15-18(2)23(19(3)16-17)26-27(20-9-5-4-6-10-20)32-22-12-8-14-30-25(22)24-21(28(32)31-26)11-7-13-29-24/h4-16H,1-3H3
• InChIKey: HCOIIRPFUAIXIY-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	6.69
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-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-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-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 176776045) is 3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-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-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-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-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1cc(C)c(-c2nc3c4cccnc4c4ncccc4n3c2-c2ccccc2)c(C)c1.

What is the InChIKey of 3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is HCOIIRPFUAIXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4/c1-17-15-18(2)23(19(3)16-17)26-27(20-9-5-4-6-10-20)32-22-12-8-14-30-25(22)24-21(28(32)31-26)11-7-13-29-24/h4-16H,1-3H3.

What are the key properties of 3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-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 414.51 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-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 176776045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).