11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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

C78H51BN2O — CID 164941704

About 11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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(3,5-diphenylphenyl)-5,17-diphenyl-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 164941704) has the molecular formula C78H51BN2O and a molecular weight of 1043.09 g/mol. Its IUPAC name is 11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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(3,5-diphenylphenyl)-5,17-diphenyl-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: 164941704
• Molecular Formula: C78H51BN2O
• Molecular Weight: 1043.09 g/mol
• Exact Mass: 1042.41
• IUPAC Name: 11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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(-c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6ccc7oc8ccccc8c7c6)cc3c54)c2)cc1
• InChI: InChI=1S/C78H51BN2O/c1-7-21-52(22-8-1)59-35-38-70-72(48-59)80(66-43-61(54-25-11-3-12-26-54)41-62(44-66)55-27-13-4-14-28-55)74-50-65(58-37-40-77-69(47-58)68-33-19-20-34-76(68)82-77)51-75-78(74)79(70)71-39-36-60(53-23-9-2-10-24-53)49-73(71)81(75)67-45-63(56-29-15-5-16-30-56)42-64(46-67)57-31-17-6-18-32-57/h1-51H
• InChIKey: YUMYLYUSYLIAFG-UHFFFAOYSA-N
• XLogP: 19.34
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.09
LogP ≤ 5	19.34
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(3,5-diphenylphenyl)-5,17-diphenyl-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(3,5-diphenylphenyl)-5,17-diphenyl-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 164941704) is 11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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(3,5-diphenylphenyl)-5,17-diphenyl-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(3,5-diphenylphenyl)-5,17-diphenyl-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(-c2cc(-c3ccccc3)cc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6ccc7oc8ccccc8c7c6)cc3c54)c2)cc1.

What is the InChIKey of 11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 YUMYLYUSYLIAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51BN2O/c1-7-21-52(22-8-1)59-35-38-70-72(48-59)80(66-43-61(54-25-11-3-12-26-54)41-62(44-66)55-27-13-4-14-28-55)74-50-65(58-37-40-77-69(47-58)68-33-19-20-34-76(68)82-77)51-75-78(74)79(70)71-39-36-60(53-23-9-2-10-24-53)49-73(71)81(75)67-45-63(56-29-15-5-16-30-56)42-64(46-67)57-31-17-6-18-32-57/h1-51H.

What are the key properties of 11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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(3,5-diphenylphenyl)-5,17-diphenyl-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 1043.09 g/mol, XLogP of 19.34, 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(3,5-diphenylphenyl)-5,17-diphenyl-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 164941704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).