1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione

C40H48Br2N8O10 — CID 159319250

About 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione

1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione (PubChem CID 159319250) has the molecular formula C40H48Br2N8O10 and a molecular weight of 960.68 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione
• PubChem CID: 159319250
• Molecular Formula: C40H48Br2N8O10
• Molecular Weight: 960.68 g/mol
• Exact Mass: 958.19
• IUPAC Name: 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione
• SMILES: [N-]=[N+]=NCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCC(=O)CCOCCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)c1ccccc1-2
• InChI: InChI=1S/C40H48Br2N8O10/c41-35-36(42)40(54)48(39(35)53)14-18-57-23-25-60-27-26-59-24-20-55-16-12-30(51)7-5-11-34(52)49-28-29-6-1-2-8-31(29)38-37(32-9-3-4-10-33(32)49)45-47-50(38)15-19-58-22-21-56-17-13-44-46-43/h1-4,6,8-10H,5,7,11-28H2
• InChIKey: BFQURXBINZEVLY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 209.61 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione?

The IUPAC name of 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione (CID 159319250) is 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione.

What is the SMILES notation for 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione?

The canonical SMILES for 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione is [N-]=[N+]=NCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCC(=O)CCOCCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)c1ccccc1-2.

What is the InChIKey of 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione?

The InChIKey is BFQURXBINZEVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48Br2N8O10/c41-35-36(42)40(54)48(39(35)53)14-18-57-23-25-60-27-26-59-24-20-55-16-12-30(51)7-5-11-34(52)49-28-29-6-1-2-8-31(29)38-37(32-9-3-4-10-33(32)49)45-47-50(38)15-19-58-22-21-56-17-13-44-46-43/h1-4,6,8-10H,5,7,11-28H2.

What are the key properties of 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione?

1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione has a molecular weight of 960.68 g/mol, XLogP of 5.37, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[7-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione is sourced from PubChem (CID 159319250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).