17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene

C54H32B2N4O — CID 169298412

About 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene

17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene (PubChem CID 169298412) has the molecular formula C54H32B2N4O and a molecular weight of 774.50 g/mol. Its IUPAC name is 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene.

Molecular Properties

• Compound Name: 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene
• PubChem CID: 169298412
• Molecular Formula: C54H32B2N4O
• Molecular Weight: 774.50 g/mol
• Exact Mass: 774.28
• IUPAC Name: 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene
• SMILES: c1ccc(N2c3cc4ccccc4cc3B3c4oc5c6c4N(c4ccccc4N6c4cccc6c4B5c4cc5ccccc5cc4N6c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C54H32B2N4O/c1-3-19-37(20-4-1)57-43-25-13-27-45-49(43)55(39-29-33-15-7-9-17-35(33)31-47(39)57)53-51-52-54(61-53)56-40-30-34-16-8-10-18-36(34)32-48(40)58(38-21-5-2-6-22-38)44-26-14-28-46(50(44)56)60(52)42-24-12-11-23-41(42)59(45)51/h1-32H
• InChIKey: SIKBVGXOLZLODZ-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.50
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene?

The IUPAC name of 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene (CID 169298412) is 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene.

What is the SMILES notation for 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene?

The canonical SMILES for 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene is c1ccc(N2c3cc4ccccc4cc3B3c4oc5c6c4N(c4ccccc4N6c4cccc6c4B5c4cc5ccccc5cc4N6c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene?

The InChIKey is SIKBVGXOLZLODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32B2N4O/c1-3-19-37(20-4-1)57-43-25-13-27-45-49(43)55(39-29-33-15-7-9-17-35(33)31-47(39)57)53-51-52-54(61-53)56-40-30-34-16-8-10-18-36(34)32-48(40)58(38-21-5-2-6-22-38)44-26-14-28-46(50(44)56)60(52)42-24-12-11-23-41(42)59(45)51/h1-32H.

What are the key properties of 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene?

17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene has a molecular weight of 774.50 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene is sourced from PubChem (CID 169298412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).