2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene

C27H16N4 — CID 157149311

About 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene

2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene (PubChem CID 157149311) has the molecular formula C27H16N4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene
• PubChem CID: 157149311
• Molecular Formula: C27H16N4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)-c1c(nc2c4ccncc4c4cnccc4n12)C3
• InChI: InChI=1S/C27H16N4/c1-2-4-18-15(3-1)9-16-10-17-11-24-26(21(17)12-20(16)18)31-25-6-8-29-14-23(25)22-13-28-7-5-19(22)27(31)30-24/h1-8,10,12-14H,9,11H2
• InChIKey: SKKMAKDVASVGGS-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 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene?

The IUPAC name of 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene (CID 157149311) is 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene.

What is the SMILES notation for 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene?

The canonical SMILES for 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)-c1c(nc2c4ccncc4c4cnccc4n12)C3.

What is the InChIKey of 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene?

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

What are the key properties of 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene?

2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-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 2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.021,29.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,23,25,27,29-tetradecaene is sourced from PubChem (CID 157149311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).