8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C42H27BN2O — CID 171740521

About 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 171740521) has the molecular formula C42H27BN2O and a molecular weight of 586.50 g/mol. Its IUPAC name is 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171740521
• Molecular Formula: C42H27BN2O
• Molecular Weight: 586.50 g/mol
• Exact Mass: 586.22
• IUPAC Name: 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4cccc(-c5cccc6oc7ccccc7c56)c4)c4cccc2c43)cc1
• InChI: InChI=1S/C42H27BN2O/c1-2-14-29(15-3-1)44-35-21-7-5-19-33(35)43-34-20-6-8-22-36(34)45(38-24-12-23-37(44)42(38)43)30-16-10-13-28(27-30)31-18-11-26-40-41(31)32-17-4-9-25-39(32)46-40/h1-27H
• InChIKey: NCAVMLOZCVBRBH-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	9.34
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 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 171740521) is 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4ccccc4N(c4cccc(-c5cccc6oc7ccccc7c56)c4)c4cccc2c43)cc1.

What is the InChIKey of 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is NCAVMLOZCVBRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN2O/c1-2-14-29(15-3-1)44-35-21-7-5-19-33(35)43-34-20-6-8-22-36(34)45(38-24-12-23-37(44)42(38)43)30-16-10-13-28(27-30)31-18-11-26-40-41(31)32-17-4-9-25-39(32)46-40/h1-27H.

What are the key properties of 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 586.50 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-dibenzofuran-1-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171740521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).