18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide

C53H39Br2N7O2 — CID 44583261

About 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide

18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide (PubChem CID 44583261) has the molecular formula C53H39Br2N7O2 and a molecular weight of 965.75 g/mol. Its IUPAC name is 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide.

Molecular Properties

• Compound Name: 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide
• PubChem CID: 44583261
• Molecular Formula: C53H39Br2N7O2
• Molecular Weight: 965.75 g/mol
• Exact Mass: 963.15
• IUPAC Name: 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide
• SMILES: [Br-].[Br-].c1cc2nc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2
• InChI: InChI=1S/C53H39N7O2.2BrH/c1-5-16-44-36(10-1)20-22-48-50(44)51-45-17-6-2-11-37(45)21-23-49(51)62-53-41(29-39-13-4-8-19-47(39)56-53)31-58-25-27-60(35-58)33-43-15-9-14-42(54-43)32-59-26-24-57(34-59)30-40-28-38-12-3-7-18-46(38)55-52(40)61-48;;/h1-29,34-35H,30-33H2;2*1H/q+2;;/p-2
• InChIKey: ZSEVYHPZOPFFPG-UHFFFAOYSA-L
• XLogP: 4.43
• TPSA: 74.75 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	965.75
LogP ≤ 5	4.43
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 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide?

The IUPAC name of 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide (CID 44583261) is 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide.

What is the SMILES notation for 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide?

The canonical SMILES for 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide is [Br-].[Br-].c1cc2nc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2.

What is the InChIKey of 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide?

The InChIKey is ZSEVYHPZOPFFPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C53H39N7O2.2BrH/c1-5-16-44-36(10-1)20-22-48-50(44)51-45-17-6-2-11-37(45)21-23-49(51)62-53-41(29-39-13-4-8-19-47(39)56-53)31-58-25-27-60(35-58)33-43-15-9-14-42(54-43)32-59-26-24-57(34-59)30-40-28-38-12-3-7-18-46(38)55-52(40)61-48;;/h1-29,34-35H,30-33H2;2*1H/q+2;;/p-2.

What are the key properties of 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide?

18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide has a molecular weight of 965.75 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18,39-dioxa-6,16,41,51,60-pentaza-3,54-diazoniadodecacyclo[54.3.1.13,6.151,54.08,17.010,15.019,28.022,27.029,38.030,35.040,49.042,47]dohexaconta-1(60),3(62),4,8,10,12,14,16,19(28),20,22,24,26,29(38),30,32,34,36,40,42,44,46,48,52,54(61),56,58-heptacosaene dibromide is sourced from PubChem (CID 44583261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).