5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene

C28H17N3 — CID 157139156

About 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene

5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene (PubChem CID 157139156) has the molecular formula C28H17N3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene
• PubChem CID: 157139156
• Molecular Formula: C28H17N3
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.14
• IUPAC Name: 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c(cc1C3)c1ncccc1n1ccnc21
• InChI: InChI=1S/C28H17N3/c1-2-5-20-16(4-1)10-17-11-18-12-19-13-24-25(15-23(19)22(18)14-21(17)20)28-30-8-9-31(28)26-6-3-7-29-27(24)26/h1-9,11,13-15H,10,12H2
• InChIKey: MTRNDYOXJWXMMV-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 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene?

The IUPAC name of 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene (CID 157139156) is 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene.

What is the SMILES notation for 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene?

The canonical SMILES for 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c(cc1C3)c1ncccc1n1ccnc21.

What is the InChIKey of 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene?

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

What are the key properties of 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene?

5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-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 5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene is sourced from PubChem (CID 157139156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).