60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide

C65H49Br2N5O4 — CID 44578345

About 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide

60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide (PubChem CID 44578345) has the molecular formula C65H49Br2N5O4 and a molecular weight of 1123.95 g/mol. Its IUPAC name is 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide.

Molecular Properties

• Compound Name: 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide
• PubChem CID: 44578345
• Molecular Formula: C65H49Br2N5O4
• Molecular Weight: 1123.95 g/mol
• Exact Mass: 1121.22
• IUPAC Name: 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-]
• InChI: InChI=1S/C65H48N5O4.2BrH/c1-2-70-56-32-30-50-34-54(56)55-35-51(31-33-57(55)70)64(72)49-28-20-45(21-29-49)39-69-41-67(59-11-4-6-13-61(59)69)37-43-16-24-47(25-17-43)53-9-7-8-52(62(53)65(73)74)46-22-14-42(15-23-46)36-66-40-68(60-12-5-3-10-58(60)66)38-44-18-26-48(27-19-44)63(50)71;;/h3-35,40-41H,2,36-39H2,1H3;2*1H/q+1;;/p-1
• InChIKey: WQCGJQKFZNBRDS-UHFFFAOYSA-M
• XLogP: 6.31
• TPSA: 93.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.95
LogP ≤ 5	6.31
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 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide?

The IUPAC name of 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide (CID 44578345) is 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide.

What is the SMILES notation for 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide?

The canonical SMILES for 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-].

What is the InChIKey of 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide?

The InChIKey is WQCGJQKFZNBRDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C65H48N5O4.2BrH/c1-2-70-56-32-30-50-34-54(56)55-35-51(31-33-57(55)70)64(72)49-28-20-45(21-29-49)39-69-41-67(59-11-4-6-13-61(59)69)37-43-16-24-47(25-17-43)53-9-7-8-52(62(53)65(73)74)46-22-14-42(15-23-46)36-66-40-68(60-12-5-3-10-58(60)66)38-44-18-26-48(27-19-44)63(50)71;;/h3-35,40-41H,2,36-39H2,1H3;2*1H/q+1;;/p-1.

What are the key properties of 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide?

60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide has a molecular weight of 1123.95 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 60-ethyl-25,36-dioxo-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-67-carboxylic acid dibromide is sourced from PubChem (CID 44578345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).