5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene

C28H17N3 — CID 161373719

About 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene

5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene (PubChem CID 161373719) has the molecular formula C28H17N3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene.

Molecular Properties

• Compound Name: 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene
• PubChem CID: 161373719
• Molecular Formula: C28H17N3
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.14
• IUPAC Name: 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2c(c1-3)c1cnccc1n1ccnc21
• InChI: InChI=1S/C28H17N3/c1-2-4-20-16(3-1)11-18-14-23-19(13-22(18)20)12-17-5-6-21-27(26(17)23)24-15-29-8-7-25(24)31-10-9-30-28(21)31/h1-10,13-15H,11-12H2
• InChIKey: MXQUWXUNCOYHHS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene?

The IUPAC name of 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene (CID 161373719) is 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene.

What is the SMILES notation for 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene?

The canonical SMILES for 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2c(c1-3)c1cnccc1n1ccnc21.

What is the InChIKey of 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene?

The InChIKey is MXQUWXUNCOYHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3/c1-2-4-20-16(3-1)11-18-14-23-19(13-22(18)20)12-17-5-6-21-27(26(17)23)24-15-29-8-7-25(24)31-10-9-30-28(21)31/h1-10,13-15H,11-12H2.

What are the key properties of 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene?

5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene has a molecular weight of 395.47 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 161373719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).