13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide

C61H43Br2N7O2 — CID 44583253

About 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide

13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide (PubChem CID 44583253) has the molecular formula C61H43Br2N7O2 and a molecular weight of 1065.87 g/mol. Its IUPAC name is 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide.

Molecular Properties

• Compound Name: 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide
• PubChem CID: 44583253
• Molecular Formula: C61H43Br2N7O2
• Molecular Weight: 1065.87 g/mol
• Exact Mass: 1063.18
• IUPAC Name: 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide
• SMILES: [Br-].[Br-].c1cc2nc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2
• InChI: InChI=1S/C61H43N7O2.2BrH/c1-5-20-48-40(14-1)28-30-56-58(48)59-49-21-6-2-15-41(49)29-31-57(59)70-61-45(33-43-17-4-8-23-51(43)64-61)35-66-39-68(55-27-12-10-25-53(55)66)37-47-19-13-18-46(62-47)36-67-38-65(52-24-9-11-26-54(52)67)34-44-32-42-16-3-7-22-50(42)63-60(44)69-56;;/h1-33,38-39H,34-37H2;2*1H/q+2;;/p-2
• InChIKey: UAPHUDIYDSPRST-UHFFFAOYSA-L
• XLogP: 6.74
• TPSA: 74.75 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.87
LogP ≤ 5	6.74
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 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide?

The IUPAC name of 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide (CID 44583253) is 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide.

What is the SMILES notation for 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide?

The canonical SMILES for 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide is [Br-].[Br-].c1cc2nc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2.

What is the InChIKey of 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide?

The InChIKey is UAPHUDIYDSPRST-UHFFFAOYSA-L. The full InChI is InChI=1S/C61H43N7O2.2BrH/c1-5-20-48-40(14-1)28-30-56-58(48)59-49-21-6-2-15-41(49)29-31-57(59)70-61-45(33-43-17-4-8-23-51(43)64-61)35-66-39-68(55-27-12-10-25-53(55)66)37-47-19-13-18-46(62-47)36-67-38-65(52-24-9-11-26-54(52)67)34-44-32-42-16-3-7-22-50(42)63-60(44)69-56;;/h1-33,38-39H,34-37H2;2*1H/q+2;;/p-2.

What are the key properties of 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide?

13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide has a molecular weight of 1065.87 g/mol, XLogP of 6.74, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13,34-dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide is sourced from PubChem (CID 44583253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).