13,34-dioxa-1,11,36,46-tetraza-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

C62H44Br2N6O2 — CID 44583255

About 13,34-dioxa-1,11,36,46-tetraza-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-tetraza-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 44583255) has the molecular formula C62H44Br2N6O2 and a molecular weight of 1064.88 g/mol. Its IUPAC name is 13,34-dioxa-1,11,36,46-tetraza-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-tetraza-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: 44583255
• Molecular Formula: C62H44Br2N6O2
• Molecular Weight: 1064.88 g/mol
• Exact Mass: 1062.19
• IUPAC Name: 13,34-dioxa-1,11,36,46-tetraza-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-].c1cc2cc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2
• InChI: InChI=1S/C62H44N6O2.2BrH/c1-5-20-49-43(16-1)28-30-57-59(49)60-50-21-6-2-17-44(50)29-31-58(60)70-62-48(34-46-19-4-8-23-52(46)64-62)38-68-40-66(54-25-10-12-27-56(54)68)36-42-15-13-14-41(32-42)35-65-39-67(55-26-11-9-24-53(55)65)37-47-33-45-18-3-7-22-51(45)63-61(47)69-57;;/h1-34,39-40H,35-38H2;2*1H/q+2;;/p-2
• InChIKey: ULNFTKLPSPLCOL-UHFFFAOYSA-L
• XLogP: 7.34
• TPSA: 61.86 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.88
LogP ≤ 5	7.34
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 13,34-dioxa-1,11,36,46-tetraza-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-tetraza-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 44583255) is 13,34-dioxa-1,11,36,46-tetraza-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-tetraza-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-tetraza-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-].c1cc2cc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2.

What is the InChIKey of 13,34-dioxa-1,11,36,46-tetraza-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 ULNFTKLPSPLCOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C62H44N6O2.2BrH/c1-5-20-49-43(16-1)28-30-57-59(49)60-50-21-6-2-17-44(50)29-31-58(60)70-62-48(34-46-19-4-8-23-52(46)64-62)38-68-40-66(54-25-10-12-27-56(54)68)36-42-15-13-14-41(32-42)35-65-39-67(55-26-11-9-24-53(55)65)37-47-33-45-18-3-7-22-51(45)63-61(47)69-57;;/h1-34,39-40H,35-38H2;2*1H/q+2;;/p-2.

What are the key properties of 13,34-dioxa-1,11,36,46-tetraza-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-tetraza-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 1064.88 g/mol, XLogP of 7.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,34-dioxa-1,11,36,46-tetraza-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 44583255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).