4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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

C66H41BN2O2 — CID 171736962

About 4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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 171736962) has the molecular formula C66H41BN2O2 and a molecular weight of 904.88 g/mol. Its IUPAC name is 4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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: 171736962
• Molecular Formula: C66H41BN2O2
• Molecular Weight: 904.88 g/mol
• Exact Mass: 904.33
• IUPAC Name: 4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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(-c4cccc5c4oc4ccccc45)cc3B3c4cc(-c5cccc6c5oc5ccccc56)ccc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C66H41BN2O2/c1-4-18-42(19-5-1)47-26-14-27-48(43-20-6-2-7-21-43)64(47)69-58-39-37-45(50-29-16-31-54-52-25-11-13-35-62(52)71-66(50)54)41-56(58)67-55-40-44(49-28-15-30-53-51-24-10-12-34-61(51)70-65(49)53)36-38-57(55)68(46-22-8-3-9-23-46)59-32-17-33-60(69)63(59)67/h1-41H
• InChIKey: XVTRQUVAJZQNBQ-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.88
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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 171736962) is 4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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(-c4cccc5c4oc4ccccc45)cc3B3c4cc(-c5cccc6c5oc5ccccc56)ccc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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 XVTRQUVAJZQNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41BN2O2/c1-4-18-42(19-5-1)47-26-14-27-48(43-20-6-2-7-21-43)64(47)69-58-39-37-45(50-29-16-31-54-52-25-11-13-35-62(52)71-66(50)54)41-56(58)67-55-40-44(49-28-15-30-53-51-24-10-12-34-61(51)70-65(49)53)36-38-57(55)68(46-22-8-3-9-23-46)59-32-17-33-60(69)63(59)67/h1-41H.

What are the key properties of 4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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 904.88 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-di(dibenzofuran-4-yl)-8-(2,6-diphenylphenyl)-14-phenyl-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 171736962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).