2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene

C27H16N4 — CID 157141581

About 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene

2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene (PubChem CID 157141581) has the molecular formula C27H16N4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
• PubChem CID: 157141581
• Molecular Formula: C27H16N4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
• SMILES: c1ccc2c(c1)Cc1c-2ccc2c1-c1c(nc3c4ncccc4c4ccncc4n13)C2
• InChI: InChI=1S/C27H16N4/c1-2-5-17-15(4-1)12-21-18(17)8-7-16-13-22-26(24(16)21)31-23-14-28-11-9-19(23)20-6-3-10-29-25(20)27(31)30-22/h1-11,14H,12-13H2
• InChIKey: MBJVBXLETXSWHZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	5.57
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 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene?

The IUPAC name of 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene (CID 157141581) is 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene.

What is the SMILES notation for 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene?

The canonical SMILES for 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene is c1ccc2c(c1)Cc1c-2ccc2c1-c1c(nc3c4ncccc4c4ccncc4n13)C2.

What is the InChIKey of 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene?

The InChIKey is MBJVBXLETXSWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4/c1-2-5-17-15(4-1)12-21-18(17)8-7-16-13-22-26(24(16)21)31-23-14-28-11-9-19(23)20-6-3-10-29-25(20)27(31)30-22/h1-11,14H,12-13H2.

What are the key properties of 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene?

2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene has a molecular weight of 396.45 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene is sourced from PubChem (CID 157141581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).