15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene

C30H19N — CID 157310210

About 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene

15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene (PubChem CID 157310210) has the molecular formula C30H19N and a molecular weight of 393.49 g/mol. Its IUPAC name is 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene.

Molecular Properties

• Compound Name: 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene
• PubChem CID: 157310210
• Molecular Formula: C30H19N
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.15
• IUPAC Name: 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)c1cccn1c1cc2c(cc31)-c1ccccc1C2
• InChI: InChI=1S/C30H19N/c1-3-8-22-18(6-1)12-20-14-26-27(16-24(20)22)29-10-5-11-31(29)30-15-21-13-19-7-2-4-9-23(19)25(21)17-28(26)30/h1-11,14-17H,12-13H2
• InChIKey: ZJCGXUHXZQYZGN-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 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene?

The IUPAC name of 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene (CID 157310210) is 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene.

What is the SMILES notation for 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene?

The canonical SMILES for 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)c1cccn1c1cc2c(cc31)-c1ccccc1C2.

What is the InChIKey of 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene?

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

What are the key properties of 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene?

15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-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 15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene is sourced from PubChem (CID 157310210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).