13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide

C48H36Br2N6O2 — CID 44583259

About 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide

13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide (PubChem CID 44583259) has the molecular formula C48H36Br2N6O2 and a molecular weight of 888.66 g/mol. Its IUPAC name is 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide.

Molecular Properties

• Compound Name: 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide
• PubChem CID: 44583259
• Molecular Formula: C48H36Br2N6O2
• Molecular Weight: 888.66 g/mol
• Exact Mass: 886.13
• IUPAC Name: 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide
• SMILES: [Br-].[Br-].c1cc2cc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2
• InChI: InChI=1S/C48H36N6O2.2BrH/c1-3-16-39-35(14-1)25-37-29-53-31-51(41-18-5-7-20-43(41)53)27-33-12-11-13-34(24-33)28-52-32-54(44-21-8-6-19-42(44)52)30-38-26-36-15-2-4-17-40(36)50-48(38)56-46-23-10-9-22-45(46)55-47(37)49-39;;/h1-26,31-32H,27-30H2;2*1H/q+2;;/p-2
• InChIKey: CHOKAFJAYSUAOZ-UHFFFAOYSA-L
• XLogP: 3.37
• TPSA: 61.86 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	888.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide?

The IUPAC name of 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide (CID 44583259) is 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide.

What is the SMILES notation for 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide?

The canonical SMILES for 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide is [Br-].[Br-].c1cc2cc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2.

What is the InChIKey of 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide?

The InChIKey is CHOKAFJAYSUAOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H36N6O2.2BrH/c1-3-16-39-35(14-1)25-37-29-53-31-51(41-18-5-7-20-43(41)53)27-33-12-11-13-34(24-33)28-52-32-54(44-21-8-6-19-42(44)52)30-38-26-36-15-2-4-17-40(36)50-48(38)56-46-23-10-9-22-45(46)55-47(37)49-39;;/h1-26,31-32H,27-30H2;2*1H/q+2;;/p-2.

What are the key properties of 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide?

13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide has a molecular weight of 888.66 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,20-dioxa-1,11,22,32-tetraza-39,47-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-3,5,7,9,11,14,16,18,21,23,25,27,29,33,35,37,39(56),41,43,45(55),47(54),48,50,52-tetracosaene dibromide is sourced from PubChem (CID 44583259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).