11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene

C62H54N6O4+4 — CID 101053163

About 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene

11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene (PubChem CID 101053163) has the molecular formula C62H54N6O4+4 and a molecular weight of 947.15 g/mol. Its IUPAC name is 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene.

Molecular Properties

• Compound Name: 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene
• PubChem CID: 101053163
• Molecular Formula: C62H54N6O4+4
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.42
• IUPAC Name: 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene
• SMILES: c1cc2nc(c1)COc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)OCc1cccc(n1)COc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)OC2
• InChI: InChI=1S/C62H54N6O4/c1-3-55-43-69-59-15-7-47(8-16-59)39-65-31-23-51(24-32-65)53-27-35-67(36-28-53)41-49-11-19-61(20-12-49)71-45-57-5-2-6-58(64-57)46-72-62-21-13-50(14-22-62)42-68-37-29-54(30-38-68)52-25-33-66(34-26-52)40-48-9-17-60(18-10-48)70-44-56(4-1)63-55/h1-38H,39-46H2/q+4
• InChIKey: BHQDAMLAQZWDTQ-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 78.22 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	9.78
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 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene?

The IUPAC name of 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene (CID 101053163) is 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene.

What is the SMILES notation for 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene?

The canonical SMILES for 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene is c1cc2nc(c1)COc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)OCc1cccc(n1)COc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)OC2.

What is the InChIKey of 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene?

The InChIKey is BHQDAMLAQZWDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54N6O4/c1-3-55-43-69-59-15-7-47(8-16-59)39-65-31-23-51(24-32-65)53-27-35-67(36-28-53)41-49-11-19-61(20-12-49)71-45-57-5-2-6-58(64-57)46-72-62-21-13-50(14-22-62)42-68-37-29-54(30-38-68)52-25-33-66(34-26-52)40-48-9-17-60(18-10-48)70-44-56(4-1)63-55/h1-38H,39-46H2/q+4.

What are the key properties of 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene?

11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene has a molecular weight of 947.15 g/mol, XLogP of 9.78, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene is sourced from PubChem (CID 101053163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).