18,39-dioxa-6,16,41,51-tetraza-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

C54H40Br2N6O2 — CID 44583263

About 18,39-dioxa-6,16,41,51-tetraza-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-tetraza-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 44583263) has the molecular formula C54H40Br2N6O2 and a molecular weight of 964.76 g/mol. Its IUPAC name is 18,39-dioxa-6,16,41,51-tetraza-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-tetraza-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: 44583263
• Molecular Formula: C54H40Br2N6O2
• Molecular Weight: 964.76 g/mol
• Exact Mass: 962.16
• IUPAC Name: 18,39-dioxa-6,16,41,51-tetraza-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-].c1cc2cc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2
• InChI: InChI=1S/C54H40N6O2.2BrH/c1-5-16-45-39(12-1)20-22-49-51(45)52-46-17-6-2-13-40(46)21-23-50(52)62-54-44(30-42-15-4-8-19-48(42)56-54)34-60-27-25-58(36-60)32-38-11-9-10-37(28-38)31-57-24-26-59(35-57)33-43-29-41-14-3-7-18-47(41)55-53(43)61-49;;/h1-30,35-36H,31-34H2;2*1H/q+2;;/p-2
• InChIKey: FLDUAURHGYAKGA-UHFFFAOYSA-L
• XLogP: 5.03
• TPSA: 61.86 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.76
LogP ≤ 5	5.03
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 18,39-dioxa-6,16,41,51-tetraza-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-tetraza-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 44583263) is 18,39-dioxa-6,16,41,51-tetraza-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-tetraza-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-tetraza-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-].c1cc2cc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2.

What is the InChIKey of 18,39-dioxa-6,16,41,51-tetraza-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 FLDUAURHGYAKGA-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H40N6O2.2BrH/c1-5-16-45-39(12-1)20-22-49-51(45)52-46-17-6-2-13-40(46)21-23-50(52)62-54-44(30-42-15-4-8-19-48(42)56-54)34-60-27-25-58(36-60)32-38-11-9-10-37(28-38)31-57-24-26-59(35-57)33-43-29-41-14-3-7-18-47(41)55-53(43)61-49;;/h1-30,35-36H,31-34H2;2*1H/q+2;;/p-2.

What are the key properties of 18,39-dioxa-6,16,41,51-tetraza-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-tetraza-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 964.76 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18,39-dioxa-6,16,41,51-tetraza-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 44583263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).