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

C43H36N6O2+2 — CID 44578350

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

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 (PubChem CID 44578350) has the molecular formula C43H36N6O2+2 and a molecular weight of 668.80 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.

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
• PubChem CID: 44578350
• Molecular Formula: C43H36N6O2+2
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.29
• 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
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cccc(n1)Cn1cc[n+](c1)Cc1ccc(cc1)C3=O
• InChI: InChI=1S/C43H36N6O2/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/q+2
• InChIKey: SZKYUTABOZNBOG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 69.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	6.36
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?

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 (CID 44578350) 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.

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?

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 is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cccc(n1)Cn1cc[n+](c1)Cc1ccc(cc1)C3=O.

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?

The InChIKey is SZKYUTABOZNBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N6O2/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/q+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?

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 has a molecular weight of 668.80 g/mol, XLogP of 6.36, 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 is sourced from PubChem (CID 44578350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).