19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene

C30H19N — CID 158281476

About 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene

19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene (PubChem CID 158281476) has the molecular formula C30H19N and a molecular weight of 393.49 g/mol. Its IUPAC name is 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene.

Molecular Properties

• Compound Name: 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene
• PubChem CID: 158281476
• Molecular Formula: C30H19N
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.15
• IUPAC Name: 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)c1ccc2c(c1n1cccc31)Cc1ccccc1-2
• InChI: InChI=1S/C30H19N/c1-4-9-22-18(6-1)14-20-16-27-26(17-25(20)22)24-12-11-23-21-8-3-2-7-19(21)15-28(23)30(24)31-13-5-10-29(27)31/h1-13,16-17H,14-15H2
• InChIKey: PESWACTXKFKJSF-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene?

The IUPAC name of 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene (CID 158281476) is 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene.

What is the SMILES notation for 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene?

The canonical SMILES for 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)c1ccc2c(c1n1cccc31)Cc1ccccc1-2.

What is the InChIKey of 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene?

The InChIKey is PESWACTXKFKJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N/c1-4-9-22-18(6-1)14-20-16-27-26(17-25(20)22)24-12-11-23-21-8-3-2-7-19(21)15-28(23)30(24)31-13-5-10-29(27)31/h1-13,16-17H,14-15H2.

What are the key properties of 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene?

19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene has a molecular weight of 393.49 g/mol, XLogP of 7.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.021,29.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,15,17,21(29),23,25,27,30-tetradecaene is sourced from PubChem (CID 158281476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).