5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene

C55H35BN2O2 — CID 156626985

About 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene

5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene (PubChem CID 156626985) has the molecular formula C55H35BN2O2 and a molecular weight of 766.71 g/mol. Its IUPAC name is 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene.

Molecular Properties

• Compound Name: 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene
• PubChem CID: 156626985
• Molecular Formula: C55H35BN2O2
• Molecular Weight: 766.71 g/mol
• Exact Mass: 766.28
• IUPAC Name: 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene
• SMILES: c1ccc(N2Cc3cccc4c3B(c3ccc(-c5ccc6oc7ccccc7c6c5)cc32)c2ccc(-c3ccc5oc6ccccc6c5c3)cc2N4c2ccccc2)cc1
• InChI: InChI=1S/C55H35BN2O2/c1-3-13-40(14-4-1)57-34-39-12-11-19-48-55(39)56(46-26-22-37(32-49(46)57)35-24-28-53-44(30-35)42-17-7-9-20-51(42)59-53)47-27-23-38(33-50(47)58(48)41-15-5-2-6-16-41)36-25-29-54-45(31-36)43-18-8-10-21-52(43)60-54/h1-33H,34H2
• InChIKey: OWXVDNQGGBQFMK-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.71
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene?

The IUPAC name of 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene (CID 156626985) is 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene.

What is the SMILES notation for 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene?

The canonical SMILES for 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene is c1ccc(N2Cc3cccc4c3B(c3ccc(-c5ccc6oc7ccccc7c6c5)cc32)c2ccc(-c3ccc5oc6ccccc6c5c3)cc2N4c2ccccc2)cc1.

What is the InChIKey of 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene?

The InChIKey is OWXVDNQGGBQFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35BN2O2/c1-3-13-40(14-4-1)57-34-39-12-11-19-48-55(39)56(46-26-22-37(32-49(46)57)35-24-28-53-44(30-35)42-17-7-9-20-51(42)59-53)47-27-23-38(33-50(47)58(48)41-15-5-2-6-16-41)36-25-29-54-45(31-36)43-18-8-10-21-52(43)60-54/h1-33H,34H2.

What are the key properties of 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene?

5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene has a molecular weight of 766.71 g/mol, XLogP of 12.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene is sourced from PubChem (CID 156626985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).