11-dibenzofuran-2-yl-8,14-bis(2-phenylphenyl)-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

C104H63BN2O — CID 171399778

About 11-dibenzofuran-2-yl-8,14-bis(2-phenylphenyl)-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-phenylphenyl)-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 171399778) has the molecular formula C104H63BN2O and a molecular weight of 1367.47 g/mol. Its IUPAC name is 11-dibenzofuran-2-yl-8,14-bis(2-phenylphenyl)-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-phenylphenyl)-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: 171399778
• Molecular Formula: C104H63BN2O
• Molecular Weight: 1367.47 g/mol
• Exact Mass: 1366.50
• IUPAC Name: 11-dibenzofuran-2-yl-8,14-bis(2-phenylphenyl)-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(-c2ccccc2N2c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)cc3B3c4cc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)ccc4N(c4ccccc4-c4ccccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc1
• InChI: InChI=1S/C104H63BN2O/c1-3-27-64(28-4-1)70-31-13-22-50-92(70)106-94-56-53-67(72-40-25-48-88-100(72)79-38-11-20-46-86(79)103(88)82-42-16-7-33-74(82)75-34-8-17-43-83(75)103)60-90(94)105-91-61-68(73-41-26-49-89-101(73)80-39-12-21-47-87(80)104(89)84-44-18-9-35-76(84)77-36-10-19-45-85(77)104)54-57-95(91)107(93-51-23-14-32-71(93)65-29-5-2-6-30-65)97-63-69(62-96(106)102(97)105)66-55-58-99-81(59-66)78-37-15-24-52-98(78)108-99/h1-63H
• InChIKey: SMVCFEDWLBULCM-UHFFFAOYSA-N
• XLogP: 24.69
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1367.47
LogP ≤ 5	24.69
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-phenylphenyl)-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-phenylphenyl)-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 171399778) is 11-dibenzofuran-2-yl-8,14-bis(2-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-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(-c2ccccc2N2c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)cc3B3c4cc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)ccc4N(c4ccccc4-c4ccccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)cc1.

What is the InChIKey of 11-dibenzofuran-2-yl-8,14-bis(2-phenylphenyl)-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 SMVCFEDWLBULCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H63BN2O/c1-3-27-64(28-4-1)70-31-13-22-50-92(70)106-94-56-53-67(72-40-25-48-88-100(72)79-38-11-20-46-86(79)103(88)82-42-16-7-33-74(82)75-34-8-17-43-83(75)103)60-90(94)105-91-61-68(73-41-26-49-89-101(73)80-39-12-21-47-87(80)104(89)84-44-18-9-35-76(84)77-36-10-19-45-85(77)104)54-57-95(91)107(93-51-23-14-32-71(93)65-29-5-2-6-30-65)97-63-69(62-96(106)102(97)105)66-55-58-99-81(59-66)78-37-15-24-52-98(78)108-99/h1-63H.

What are the key properties of 11-dibenzofuran-2-yl-8,14-bis(2-phenylphenyl)-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-phenylphenyl)-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 1367.47 g/mol, XLogP of 24.69, 7 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-phenylphenyl)-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 171399778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).