24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene

C37H18N6O+2 — CID 158129467

About 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene

24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene (PubChem CID 158129467) has the molecular formula C37H18N6O+2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene.

Molecular Properties

• Compound Name: 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene
• PubChem CID: 158129467
• Molecular Formula: C37H18N6O+2
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.15
• IUPAC Name: 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene
• SMILES: c1ccc2c(c1)n1c3ccncc3c3ccc4c5c3c1[n+]2C51c2c(ccc3c5cnccc5n5c6ccccc6[n+]1c5c23)O4
• InChI: InChI=1S/C37H18N6O/c1-3-7-27-25(5-1)40-23-13-15-38-17-21(23)19-9-11-29-33-31(19)35(40)42(27)37(33)34-30(44-29)12-10-20-22-18-39-16-14-24(22)41-26-6-2-4-8-28(26)43(37)36(41)32(20)34/h1-18H/q+2
• InChIKey: HNBQTQIRACBPDJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 51.59 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene?

The IUPAC name of 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene (CID 158129467) is 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene.

What is the SMILES notation for 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene?

The canonical SMILES for 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene is c1ccc2c(c1)n1c3ccncc3c3ccc4c5c3c1[n+]2C51c2c(ccc3c5cnccc5n5c6ccccc6[n+]1c5c23)O4.

What is the InChIKey of 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene?

The InChIKey is HNBQTQIRACBPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18N6O/c1-3-7-27-25(5-1)40-23-13-15-38-17-21(23)19-9-11-29-33-31(19)35(40)42(27)37(33)34-30(44-29)12-10-20-22-18-39-16-14-24(22)41-26-6-2-4-8-28(26)43(37)36(41)32(20)34/h1-18H/q+2.

What are the key properties of 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene?

24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene has a molecular weight of 562.59 g/mol, XLogP of 6.51, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-oxa-13,17,31,35-tetraza-6,42-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(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene is sourced from PubChem (CID 158129467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).