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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene

C44H32B4N4O8 — CID 102332721

About 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene

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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene (PubChem CID 102332721) has the molecular formula C44H32B4N4O8 and a molecular weight of 788.01 g/mol. Its IUPAC name is 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene.

Molecular Properties

• Compound Name: 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene
• PubChem CID: 102332721
• Molecular Formula: C44H32B4N4O8
• Molecular Weight: 788.01 g/mol
• Exact Mass: 788.26
• IUPAC Name: 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene
• SMILES: c1ccc([B-]23Oc4ccc[n+](c4O2)[B-]2(c4ccccc4)Oc4ccc[n+](c4O2)[B-]2(c4ccccc4)Oc4ccc[n+](c4O2)[B-]2(c4ccccc4)Oc4ccc[n+]3c4O2)cc1
• InChI: InChI=1S/C44H32B4N4O8/c1-5-17-33(18-6-1)45-49-29-13-26-38-41(49)58-47(54-38,35-21-9-3-10-22-35)51-31-15-28-40-43(51)60-48(56-40,36-23-11-4-12-24-36)52-32-16-27-39-44(52)59-46(55-39,34-19-7-2-8-20-34)50-30-14-25-37(53-45)42(50)57-45/h1-32H
• InChIKey: SDNMNCKMCXEJIK-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 89.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.01
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene?

The IUPAC name of 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene (CID 102332721) is 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene.

What is the SMILES notation for 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene?

The canonical SMILES for 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene is c1ccc([B-]23Oc4ccc[n+](c4O2)[B-]2(c4ccccc4)Oc4ccc[n+](c4O2)[B-]2(c4ccccc4)Oc4ccc[n+](c4O2)[B-]2(c4ccccc4)Oc4ccc[n+]3c4O2)cc1.

What is the InChIKey of 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene?

The InChIKey is SDNMNCKMCXEJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32B4N4O8/c1-5-17-33(18-6-1)45-49-29-13-26-38-41(49)58-47(54-38,35-21-9-3-10-22-35)51-31-15-28-40-43(51)60-48(56-40,36-23-11-4-12-24-36)52-32-16-27-39-44(52)59-46(55-39,34-19-7-2-8-20-34)50-30-14-25-37(53-45)42(50)57-45/h1-32H.

What are the key properties of 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene?

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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene has a molecular weight of 788.01 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene is sourced from PubChem (CID 102332721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).