22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene

C27H14N2O2 — CID 163493883

About 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene

22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene (PubChem CID 163493883) has the molecular formula C27H14N2O2 and a molecular weight of 398.42 g/mol. Its IUPAC name is 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
• PubChem CID: 163493883
• Molecular Formula: C27H14N2O2
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.11
• IUPAC Name: 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
• SMILES: c1ccc2c(c1)oc1ccc3c4ccc5c(c6ccccc6c6nccn56)c4oc3c12
• InChI: InChI=1S/C27H14N2O2/c1-2-6-18-15(5-1)23-20(29-14-13-28-27(18)29)11-9-16-17-10-12-22-24(26(17)31-25(16)23)19-7-3-4-8-21(19)30-22/h1-14H
• InChIKey: GXBCAYMZONNTEJ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 43.58 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	7.44
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 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

The IUPAC name of 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene (CID 163493883) is 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene.

What is the SMILES notation for 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

The canonical SMILES for 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene is c1ccc2c(c1)oc1ccc3c4ccc5c(c6ccccc6c6nccn56)c4oc3c12.

What is the InChIKey of 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

The InChIKey is GXBCAYMZONNTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N2O2/c1-2-6-18-15(5-1)23-20(29-14-13-28-27(18)29)11-9-16-17-10-12-22-24(26(17)31-25(16)23)19-7-3-4-8-21(19)30-22/h1-14H.

What are the key properties of 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene has a molecular weight of 398.42 g/mol, XLogP of 7.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene is sourced from PubChem (CID 163493883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).