24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene

C39H20N4O+2 — CID 157264881

About 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene

24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene (PubChem CID 157264881) has the molecular formula C39H20N4O+2 and a molecular weight of 560.62 g/mol. Its IUPAC name is 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene.

Molecular Properties

• Compound Name: 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene
• PubChem CID: 157264881
• Molecular Formula: C39H20N4O+2
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.16
• IUPAC Name: 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene
• SMILES: c1ccc2c(c1)c1c3c4c(ccc5[n+]4C14c1c6ccccc6n6c7ccccc7c7ccc([n+]4c7c16)O5)c1ccccc1n23
• InChI: InChI=1S/C39H20N4O/c1-5-13-27-21(9-1)23-17-19-31-42-35(23)37-33(25-11-3-7-15-29(25)40(27)37)39(42)34-26-12-4-8-16-30(26)41-28-14-6-2-10-22(28)24-18-20-32(44-31)43(39)36(24)38(34)41/h1-20H/q+2
• InChIKey: YBDQHJOYHOMLID-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 25.81 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene?

The IUPAC name of 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene (CID 157264881) is 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene.

What is the SMILES notation for 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene?

The canonical SMILES for 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene is c1ccc2c(c1)c1c3c4c(ccc5[n+]4C14c1c6ccccc6n6c7ccccc7c7ccc([n+]4c7c16)O5)c1ccccc1n23.

What is the InChIKey of 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene?

The InChIKey is YBDQHJOYHOMLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20N4O/c1-5-13-27-21(9-1)23-17-19-31-42-35(23)37-33(25-11-3-7-15-29(25)40(27)37)39(42)34-26-12-4-8-16-30(26)41-28-14-6-2-10-22(28)24-18-20-32(44-31)43(39)36(24)38(34)41/h1-20H/q+2.

What are the key properties of 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene?

24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene has a molecular weight of 560.62 g/mol, XLogP of 7.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-oxa-13,35-diaza-1,3-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene is sourced from PubChem (CID 157264881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).