46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide

C43H36Br2N6O2 — CID 44578349

About 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide

46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide (PubChem CID 44578349) has the molecular formula C43H36Br2N6O2 and a molecular weight of 828.61 g/mol. Its IUPAC name is 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide.

Molecular Properties

• Compound Name: 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide
• PubChem CID: 44578349
• Molecular Formula: C43H36Br2N6O2
• Molecular Weight: 828.61 g/mol
• Exact Mass: 826.13
• IUPAC Name: 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cccc(n1)Cn1cc[n+](c1)Cc1ccc(cc1)C3=O.[Br-].[Br-]
• InChI: InChI=1S/C43H36N6O2.2BrH/c1-2-49-40-16-14-34-22-38(40)39-23-35(15-17-41(39)49)43(51)33-12-8-31(9-13-33)25-46-19-21-48(29-46)27-37-5-3-4-36(44-37)26-47-20-18-45(28-47)24-30-6-10-32(11-7-30)42(34)50;;/h3-23,28-29H,2,24-27H2,1H3;2*1H/q+2;;/p-2
• InChIKey: TYPOYFAYRIYIHC-UHFFFAOYSA-L
• XLogP: 0.36
• TPSA: 69.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	828.61
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	0
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 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide?

The IUPAC name of 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide (CID 44578349) is 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide.

What is the SMILES notation for 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide?

The canonical SMILES for 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cccc(n1)Cn1cc[n+](c1)Cc1ccc(cc1)C3=O.[Br-].[Br-].

What is the InChIKey of 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide?

The InChIKey is TYPOYFAYRIYIHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H36N6O2.2BrH/c1-2-49-40-16-14-34-22-38(40)39-23-35(15-17-41(39)49)43(51)33-12-8-31(9-13-33)25-46-19-21-48(29-46)27-37-5-3-4-36(44-37)26-47-20-18-45(28-47)24-30-6-10-32(11-7-30)42(34)50;;/h3-23,28-29H,2,24-27H2,1H3;2*1H/q+2;;/p-2.

What are the key properties of 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide?

46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide has a molecular weight of 828.61 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 46-ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide is sourced from PubChem (CID 44578349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).