5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene

C64H68B4N8O12 — CID 11217080

About 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene

5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene (PubChem CID 11217080) has the molecular formula C64H68B4N8O12 and a molecular weight of 1184.54 g/mol. Its IUPAC name is 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene.

Molecular Properties

• Compound Name: 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene
• PubChem CID: 11217080
• Molecular Formula: C64H68B4N8O12
• Molecular Weight: 1184.54 g/mol
• Exact Mass: 1184.53
• IUPAC Name: 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene
• SMILES: c1ccc([B-]23Oc4c(CN5CCOCC5)cc[n+](c4O2)[B-]2(c4ccccc4)Oc4c(CN5CCOCC5)cc[n+](c4O2)[B-]2(c4ccccc4)Oc4c(CN5CCOCC5)cc[n+](c4O2)[B-]2(c4ccccc4)Oc4c(CN5CCOCC5)cc[n+]3c4O2)cc1
• InChI: InChI=1S/C64H68B4N8O12/c1-5-13-53(14-6-1)65-73-25-21-50(46-70-31-39-78-40-32-70)58-61(73)86-67(82-58,55-17-9-3-10-18-55)75-27-23-52(48-72-35-43-80-44-36-72)60-63(75)88-68(84-60,56-19-11-4-12-20-56)76-28-24-51(47-71-33-41-79-42-34-71)59-64(76)87-66(83-59,54-15-7-2-8-16-54)74-26-22-49(57(81-65)62(74)85-65)45-69-29-37-77-38-30-69/h1-28H,29-48H2
• InChIKey: BERZNWXUNDJVSK-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 139.24 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.54
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene?

The IUPAC name of 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene (CID 11217080) is 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene.

What is the SMILES notation for 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene?

The canonical SMILES for 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene is c1ccc([B-]23Oc4c(CN5CCOCC5)cc[n+](c4O2)[B-]2(c4ccccc4)Oc4c(CN5CCOCC5)cc[n+](c4O2)[B-]2(c4ccccc4)Oc4c(CN5CCOCC5)cc[n+](c4O2)[B-]2(c4ccccc4)Oc4c(CN5CCOCC5)cc[n+]3c4O2)cc1.

What is the InChIKey of 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene?

The InChIKey is BERZNWXUNDJVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68B4N8O12/c1-5-13-53(14-6-1)65-73-25-21-50(46-70-31-39-78-40-32-70)58-61(73)86-67(82-58,55-17-9-3-10-18-55)75-27-23-52(48-72-35-43-80-44-36-72)60-63(75)88-68(84-60,56-19-11-4-12-20-56)76-28-24-51(47-71-33-41-79-42-34-71)59-64(76)87-66(83-59,54-15-7-2-8-16-54)74-26-22-49(57(81-65)62(74)85-65)45-69-29-37-77-38-30-69/h1-28H,29-48H2.

What are the key properties of 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene?

5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene has a molecular weight of 1184.54 g/mol, XLogP of 1.14, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5,13,21,29-tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene is sourced from PubChem (CID 11217080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).