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

C47H35Br2N7O2 — CID 44583257

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

13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide (PubChem CID 44583257) has the molecular formula C47H35Br2N7O2 and a molecular weight of 889.65 g/mol. Its IUPAC name is 13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide.

Molecular Properties

• Compound Name: 13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide
• PubChem CID: 44583257
• Molecular Formula: C47H35Br2N7O2
• Molecular Weight: 889.65 g/mol
• Exact Mass: 887.12
• IUPAC Name: 13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide
• SMILES: [Br-].[Br-].c1cc2nc(c1)Cn1c[n+](c3ccccc31)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1C[n+]1cn(c3ccccc31)C2
• InChI: InChI=1S/C47H35N7O2.2BrH/c1-3-16-38-32(12-1)24-34-26-51-30-53(42-20-7-5-18-40(42)51)28-36-14-11-15-37(48-36)29-54-31-52(41-19-6-8-21-43(41)54)27-35-25-33-13-2-4-17-39(33)50-47(35)56-45-23-10-9-22-44(45)55-46(34)49-38;;/h1-25,30-31H,26-29H2;2*1H/q+2;;/p-2
• InChIKey: CLBBVDXMTUQRJJ-UHFFFAOYSA-L
• XLogP: 2.76
• TPSA: 74.75 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	889.65
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide (CID 44583257) is 13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide.

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

The canonical SMILES for 13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide is [Br-].[Br-].c1cc2nc(c1)Cn1c[n+](c3ccccc31)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1C[n+]1cn(c3ccccc31)C2.

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

The InChIKey is CLBBVDXMTUQRJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H35N7O2.2BrH/c1-3-16-38-32(12-1)24-34-26-51-30-53(42-20-7-5-18-40(42)51)28-36-14-11-15-37(48-36)29-54-31-52(41-19-6-8-21-43(41)54)27-35-25-33-13-2-4-17-39(33)50-47(35)56-45-23-10-9-22-44(45)55-46(34)49-38;;/h1-25,30-31H,26-29H2;2*1H/q+2;;/p-2.

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

13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide has a molecular weight of 889.65 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13,20-dioxa-11,22,39,47,55-pentaza-1,32-diazoniaundecacyclo[45.6.1.132,39.141,45.03,12.05,10.014,19.021,30.023,28.033,38.048,53]hexapentaconta-1(54),3,5,7,9,11,14,16,18,21,23,25,27,29,32(56),33,35,37,41,43,45(55),48,50,52-tetracosaene dibromide is sourced from PubChem (CID 44583257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).