52-ethyl-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-21,32-dione dibromide
C56H45Br2N5O2 — CID 44578355
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC52-ethyl-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-21,32-dione dibromide
SMILESCCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-]
InChIInChI=1S/C56H45N5O2.2BrH/c1-2-61-53-24-22-49-31-51(53)52-32-50(23-25-54(52)61)56(63)46-20-12-42(13-21-46)36-60-29-27-58(38-60)34-40-8-16-44(17-9-40)48-5-3-4-47(30-48)43-14-6-39(7-15-43)33-57-26-28-59(37-57)35-41-10-18-45(19-11-41)55(49)62;;/h3-32,37-38H,2,33-36H2,1H3;2*1H/q+2;;/p-2
InChIKeyQDYDOBBRMHKCLF-UHFFFAOYSA-L
MW979.82 g/mol
LogP4.30
Rot. Bonds1
About 52-ethyl-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-21,32-dione dibromide
52-ethyl-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-21,32-dione dibromide (PubChem CID 44578355) has the molecular formula C56H45Br2N5O2 and a molecular weight of 979.82 g/mol. Its IUPAC name is 52-ethyl-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-21,32-dione dibromide.
Molecular Properties
| Compound Name | 52-ethyl-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-21,32-dione dibromide |
|---|---|
| PubChem CID | 44578355 |
| Molecular Formula | C56H45Br2N5O2 |
| Molecular Weight | 979.82 g/mol |
| Exact Mass | 977.19 |
| IUPAC Name | 52-ethyl-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-21,32-dione dibromide |
| SMILES | CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-] |
| InChI | InChI=1S/C56H45N5O2.2BrH/c1-2-61-53-24-22-49-31-51(53)52-32-50(23-25-54(52)61)56(63)46-20-12-42(13-21-46)36-60-29-27-58(38-60)34-40-8-16-44(17-9-40)48-5-3-4-47(30-48)43-14-6-39(7-15-43)33-57-26-28-59(37-57)35-41-10-18-45(19-11-41)55(49)62;;/h3-32,37-38H,2,33-36H2,1H3;2*1H/q+2;;/p-2 |
| InChIKey | QDYDOBBRMHKCLF-UHFFFAOYSA-L |
| XLogP | 4.30 |
| TPSA | 56.69 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 65 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 979.82 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 52-ethyl-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-21,32-dione dibromide?
The IUPAC name of 52-ethyl-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-21,32-dione dibromide (CID 44578355) is 52-ethyl-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-21,32-dione dibromide.
What is the SMILES notation for 52-ethyl-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-21,32-dione dibromide?
The canonical SMILES for 52-ethyl-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-21,32-dione dibromide is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-].
What is the InChIKey of 52-ethyl-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-21,32-dione dibromide?
The InChIKey is QDYDOBBRMHKCLF-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H45N5O2.2BrH/c1-2-61-53-24-22-49-31-51(53)52-32-50(23-25-54(52)61)56(63)46-20-12-42(13-21-46)36-60-29-27-58(38-60)34-40-8-16-44(17-9-40)48-5-3-4-47(30-48)43-14-6-39(7-15-43)33-57-26-28-59(37-57)35-41-10-18-45(19-11-41)55(49)62;;/h3-32,37-38H,2,33-36H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of 52-ethyl-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-21,32-dione dibromide?
52-ethyl-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-21,32-dione dibromide has a molecular weight of 979.82 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 52-ethyl-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-21,32-dione dibromide is sourced from PubChem (CID 44578355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 44578355 — identifiers, structure, computed properties (public domain)
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