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

C56H45N5O2+2 — CID 44578356

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

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 (PubChem CID 44578356) has the molecular formula C56H45N5O2+2 and a molecular weight of 820.01 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.

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
• PubChem CID: 44578356
• Molecular Formula: C56H45N5O2+2
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.36
• 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
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O
• InChI: InChI=1S/C56H45N5O2/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/q+2
• InChIKey: NTYMJYSMCYBQMT-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 56.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	10.30
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?

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 (CID 44578356) 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.

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?

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 is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.

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?

The InChIKey is NTYMJYSMCYBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N5O2/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/q+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?

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 has a molecular weight of 820.01 g/mol, XLogP of 10.30, 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 is sourced from PubChem (CID 44578356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).