4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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

C90H51BN2O5 — CID 166011822

About 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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

4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 166011822) has the molecular formula C90H51BN2O5 and a molecular weight of 1251.22 g/mol. Its IUPAC name is 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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: 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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: 166011822
• Molecular Formula: C90H51BN2O5
• Molecular Weight: 1251.22 g/mol
• Exact Mass: 1250.39
• IUPAC Name: 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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: c1ccc2c(c1)oc1ccc(-c3cc4c5c(c3)N(c3ccc(-c6cccc7oc8ccccc8c67)cc3)c3ccc(-c6cccc7oc8ccccc8c67)cc3B5c3cc(-c5cccc6oc7ccccc7c56)ccc3N4c3ccc(-c4cccc5oc6ccccc6c45)cc3)cc12
• InChI: InChI=1S/C90H51BN2O5/c1-6-24-76-64(15-1)69-47-54(39-46-81(69)94-76)57-50-74-90-75(51-57)93(59-42-35-53(36-43-59)61-21-12-30-83-87(61)66-17-3-8-26-78(66)96-83)73-45-38-56(63-23-14-32-85-89(63)68-19-5-10-28-80(68)98-85)49-71(73)91(90)70-48-55(62-22-13-31-84-88(62)67-18-4-9-27-79(67)97-84)37-44-72(70)92(74)58-40-33-52(34-41-58)60-20-11-29-82-86(60)65-16-2-7-25-77(65)95-82/h1-51H
• InChIKey: ATMOVHQBOKWOBH-UHFFFAOYSA-N
• XLogP: 23.60
• TPSA: 72.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.22
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 166011822) is 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 c1ccc2c(c1)oc1ccc(-c3cc4c5c(c3)N(c3ccc(-c6cccc7oc8ccccc8c67)cc3)c3ccc(-c6cccc7oc8ccccc8c67)cc3B5c3cc(-c5cccc6oc7ccccc7c56)ccc3N4c3ccc(-c4cccc5oc6ccccc6c45)cc3)cc12.

What is the InChIKey of 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 ATMOVHQBOKWOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H51BN2O5/c1-6-24-76-64(15-1)69-47-54(39-46-81(69)94-76)57-50-74-90-75(51-57)93(59-42-35-53(36-43-59)61-21-12-30-83-87(61)66-17-3-8-26-78(66)96-83)73-45-38-56(63-23-14-32-85-89(63)68-19-5-10-28-80(68)98-85)49-71(73)91(90)70-48-55(62-22-13-31-84-88(62)67-18-4-9-27-79(67)97-84)37-44-72(70)92(74)58-40-33-52(34-41-58)60-20-11-29-82-86(60)65-16-2-7-25-77(65)95-82/h1-51H.

What are the key properties of 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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?

4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 1251.22 g/mol, XLogP of 23.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 166011822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).