11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C84H51BN2OS2 — CID 171399678

About 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171399678) has the molecular formula C84H51BN2OS2 and a molecular weight of 1179.29 g/mol. Its IUPAC name is 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171399678
• Molecular Formula: C84H51BN2OS2
• Molecular Weight: 1179.29 g/mol
• Exact Mass: 1178.35
• IUPAC Name: 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccccc2N2c3ccc(-c4cccc5sc6ccccc6c45)cc3B3c4cc(-c5cccc6sc7ccccc7c56)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc1
• InChI: InChI=1S/C84H51BN2OS2/c1-4-21-52(22-5-1)59-27-10-14-35-70(59)86-71-44-41-56(60-31-19-39-79-81(60)65-29-12-16-37-77(65)89-79)48-68(71)85-69-49-57(61-32-20-40-80-82(61)66-30-13-17-38-78(66)90-80)42-45-72(69)87(84-62(53-23-6-2-7-24-53)33-18-34-63(84)54-25-8-3-9-26-54)74-51-58(50-73(86)83(74)85)55-43-46-76-67(47-55)64-28-11-15-36-75(64)88-76/h1-51H
• InChIKey: YAEFODDKNOSCCZ-UHFFFAOYSA-N
• XLogP: 22.41
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.29
LogP ≤ 5	22.41
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 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171399678) is 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2ccccc2N2c3ccc(-c4cccc5sc6ccccc6c45)cc3B3c4cc(-c5cccc6sc7ccccc7c56)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc1.

What is the InChIKey of 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is YAEFODDKNOSCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H51BN2OS2/c1-4-21-52(22-5-1)59-27-10-14-35-70(59)86-71-44-41-56(60-31-19-39-79-81(60)65-29-12-16-37-77(65)89-79)48-68(71)85-69-49-57(61-32-20-40-80-82(61)66-30-13-17-38-78(66)90-80)42-45-72(69)87(84-62(53-23-6-2-7-24-53)33-18-34-63(84)54-25-8-3-9-26-54)74-51-58(50-73(86)83(74)85)55-43-46-76-67(47-55)64-28-11-15-36-75(64)88-76/h1-51H.

What are the key properties of 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1179.29 g/mol, XLogP of 22.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171399678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).