24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene

C37H18N6O+2 — CID 157049823

About 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene

24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene (PubChem CID 157049823) has the molecular formula C37H18N6O+2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene.

Molecular Properties

• Compound Name: 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene
• PubChem CID: 157049823
• Molecular Formula: C37H18N6O+2
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.15
• IUPAC Name: 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene
• SMILES: c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4c5ccccc5n5c6cnncc6[n+]1c5c24)O3
• InChI: InChI=1S/C37H18N6O/c1-3-9-23-19(7-1)21-13-15-29-33-31(21)35-40(23)25-11-5-6-12-26(25)42(35)37(33)34-30(44-29)16-14-22-20-8-2-4-10-24(20)41-27-17-38-39-18-28(27)43(37)36(41)32(22)34/h1-18H/q+2
• InChIKey: GXPUTRQKSCMTTF-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-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene?

The IUPAC name of 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene (CID 157049823) is 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene.

What is the SMILES notation for 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene?

The canonical SMILES for 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene is c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4c5ccccc5n5c6cnncc6[n+]1c5c24)O3.

What is the InChIKey of 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene?

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

What are the key properties of 24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene?

24-oxa-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-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-9,10,13,35-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),5,7,9,11,14,16,18,21,26,28(44),29,31,33,36,38,40,42-icosaene is sourced from PubChem (CID 157049823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).