2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene

C27H16N4 — CID 161029018

About 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene

2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene (PubChem CID 161029018) has the molecular formula C27H16N4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene
• PubChem CID: 161029018
• Molecular Formula: C27H16N4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene
• SMILES: c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2nc2c3cnccc3c3ccncc3n12
• InChI: InChI=1S/C27H16N4/c1-2-4-16-15(3-1)11-21-17(16)5-6-20-22(21)12-24-26(20)30-27-23-13-28-9-7-18(23)19-8-10-29-14-25(19)31(24)27/h1-10,13-14H,11-12H2
• InChIKey: FAAPTOMCBGHLPH-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 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene?

The IUPAC name of 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene (CID 161029018) is 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene.

What is the SMILES notation for 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene?

The canonical SMILES for 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene is c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2nc2c3cnccc3c3ccncc3n12.

What is the InChIKey of 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene?

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

What are the key properties of 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene?

2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-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 2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 161029018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).