11-dibenzofuran-2-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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

C116H71BN2O — CID 171399666

About 11-dibenzofuran-2-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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 171399666) has the molecular formula C116H71BN2O and a molecular weight of 1519.67 g/mol. Its IUPAC name is 11-dibenzofuran-2-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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: 171399666
• Molecular Formula: C116H71BN2O
• Molecular Weight: 1519.67 g/mol
• Exact Mass: 1518.57
• IUPAC Name: 11-dibenzofuran-2-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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(-c2cccc(-c3ccccc3)c2N2c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)cc3B3c4cc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc1
• InChI: InChI=1S/C116H71BN2O/c1-5-31-72(32-6-1)82-48-27-49-83(73-33-7-2-8-34-73)113(82)118-104-64-61-77(80-46-29-58-100-110(80)91-44-17-24-56-98(91)115(100)94-52-20-13-39-86(94)87-40-14-21-53-95(87)115)68-102(104)117-103-69-78(81-47-30-59-101-111(81)92-45-18-25-57-99(92)116(101)96-54-22-15-41-88(96)89-42-16-23-55-97(89)116)62-65-105(103)119(114-84(74-35-9-3-10-36-74)50-28-51-85(114)75-37-11-4-12-38-75)107-71-79(70-106(118)112(107)117)76-63-66-109-93(67-76)90-43-19-26-60-108(90)120-109/h1-71H
• InChIKey: SOFZLJCNKDBBPF-UHFFFAOYSA-N
• XLogP: 28.02
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1519.67
LogP ≤ 5	28.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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 171399666) is 11-dibenzofuran-2-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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(-c2cccc(-c3ccccc3)c2N2c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)cc3B3c4cc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)ccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc1.

What is the InChIKey of 11-dibenzofuran-2-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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 SOFZLJCNKDBBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H71BN2O/c1-5-31-72(32-6-1)82-48-27-49-83(73-33-7-2-8-34-73)113(82)118-104-64-61-77(80-46-29-58-100-110(80)91-44-17-24-56-98(91)115(100)94-52-20-13-39-86(94)87-40-14-21-53-95(87)115)68-102(104)117-103-69-78(81-47-30-59-101-111(81)92-45-18-25-57-99(92)116(101)96-54-22-15-41-88(96)89-42-16-23-55-97(89)116)62-65-105(103)119(114-84(74-35-9-3-10-36-74)50-28-51-85(114)75-37-11-4-12-38-75)107-71-79(70-106(118)112(107)117)76-63-66-109-93(67-76)90-43-19-26-60-108(90)120-109/h1-71H.

What are the key properties of 11-dibenzofuran-2-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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 1519.67 g/mol, XLogP of 28.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-2-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(9,9'-spirobi[fluorene]-4'-yl)-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 171399666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).