6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone

C41H63BrN6O9 — CID 122457053

About 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone

6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone (PubChem CID 122457053) has the molecular formula C41H63BrN6O9 and a molecular weight of 863.89 g/mol. Its IUPAC name is 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone.

Molecular Properties

• Compound Name: 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone
• PubChem CID: 122457053
• Molecular Formula: C41H63BrN6O9
• Molecular Weight: 863.89 g/mol
• Exact Mass: 862.38
• IUPAC Name: 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone
• SMILES: CCCCOc1c2cccc1C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c1cccc(c1OCCCC)C(=O)NCCN(CCBr)CCNC2=O
• InChI: InChI=1S/C41H63BrN6O9/c1-4-6-25-56-36-32-10-8-12-34(36)40(51)45-17-22-48(24-27-54-30-31-55-29-28-53-3)23-18-46-41(52)35-13-9-11-33(37(35)57-26-7-5-2)39(50)44-16-21-47(19-14-42)20-15-43-38(32)49/h8-13H,4-7,14-31H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
• InChIKey: GSGVLJDJZWTXET-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 169.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.89
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone?

The IUPAC name of 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone (CID 122457053) is 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone.

What is the SMILES notation for 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone?

The canonical SMILES for 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone is CCCCOc1c2cccc1C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c1cccc(c1OCCCC)C(=O)NCCN(CCBr)CCNC2=O.

What is the InChIKey of 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone?

The InChIKey is GSGVLJDJZWTXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63BrN6O9/c1-4-6-25-56-36-32-10-8-12-34(36)40(51)45-17-22-48(24-27-54-30-31-55-29-28-53-3)23-18-46-41(52)35-13-9-11-33(37(35)57-26-7-5-2)39(50)44-16-21-47(19-14-42)20-15-43-38(32)49/h8-13H,4-7,14-31H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52).

What are the key properties of 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone?

6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone has a molecular weight of 863.89 g/mol, XLogP of 3.36, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bromoethyl)-29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone is sourced from PubChem (CID 122457053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).