52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide

C57H45Br2N5O4 — CID 44578357

About 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide

52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide (PubChem CID 44578357) has the molecular formula C57H45Br2N5O4 and a molecular weight of 1023.83 g/mol. Its IUPAC name is 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide.

Molecular Properties

• Compound Name: 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide
• PubChem CID: 44578357
• Molecular Formula: C57H45Br2N5O4
• Molecular Weight: 1023.83 g/mol
• Exact Mass: 1021.18
• IUPAC Name: 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-]
• InChI: InChI=1S/C57H44N5O4.2BrH/c1-2-62-52-24-22-46-30-50(52)51-31-47(23-25-53(51)62)56(64)45-20-12-41(13-21-45)35-61-29-27-59(37-61)33-39-8-16-43(17-9-39)49-5-3-4-48(54(49)57(65)66)42-14-6-38(7-15-42)32-58-26-28-60(36-58)34-40-10-18-44(19-11-40)55(46)63;;/h3-31,36-37H,2,32-35H2,1H3;2*1H/q+1;;/p-1
• InChIKey: RXBJAKZVGMDJLC-UHFFFAOYSA-M
• XLogP: 4.00
• TPSA: 93.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1023.83
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
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 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide?

The IUPAC name of 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide (CID 44578357) is 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide.

What is the SMILES notation for 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide?

The canonical SMILES for 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-].

What is the InChIKey of 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide?

The InChIKey is RXBJAKZVGMDJLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C57H44N5O4.2BrH/c1-2-62-52-24-22-46-30-50(52)51-31-47(23-25-53(51)62)56(64)45-20-12-41(13-21-45)35-61-29-27-59(37-61)33-39-8-16-43(17-9-39)49-5-3-4-48(54(49)57(65)66)42-14-6-38(7-15-42)32-58-26-28-60(36-58)34-40-10-18-44(19-11-40)55(46)63;;/h3-31,36-37H,2,32-35H2,1H3;2*1H/q+1;;/p-1.

What are the key properties of 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide?

52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide has a molecular weight of 1023.83 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide is sourced from PubChem (CID 44578357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).