8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene

C42H27BN2O2 — CID 174020022

About 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene

8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene (PubChem CID 174020022) has the molecular formula C42H27BN2O2 and a molecular weight of 602.50 g/mol. Its IUPAC name is 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene.

Molecular Properties

• Compound Name: 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene
• PubChem CID: 174020022
• Molecular Formula: C42H27BN2O2
• Molecular Weight: 602.50 g/mol
• Exact Mass: 602.22
• IUPAC Name: 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene
• SMILES: C1=CC2=C(CC1)B1c3ccccc3N(c3ccc4oc5ccccc5c4c3)c3cccc(c31)N2c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C42H27BN2O2/c1-7-18-38-28(10-1)30-24-26(20-22-40(30)46-38)44-34-14-5-3-12-32(34)43-33-13-4-6-15-35(33)45(37-17-9-16-36(44)42(37)43)27-21-23-41-31(25-27)29-11-2-8-19-39(29)47-41/h1-3,5-12,14-25H,4,13H2
• InChIKey: ZXQTYNYXASPRQE-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.50
LogP ≤ 5	10.17
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 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene?

The IUPAC name of 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene (CID 174020022) is 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene.

What is the SMILES notation for 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene?

The canonical SMILES for 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene is C1=CC2=C(CC1)B1c3ccccc3N(c3ccc4oc5ccccc5c4c3)c3cccc(c31)N2c1ccc2oc3ccccc3c2c1.

What is the InChIKey of 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene?

The InChIKey is ZXQTYNYXASPRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN2O2/c1-7-18-38-28(10-1)30-24-26(20-22-40(30)46-38)44-34-14-5-3-12-32(34)43-33-13-4-6-15-35(33)45(37-17-9-16-36(44)42(37)43)27-21-23-41-31(25-27)29-11-2-8-19-39(29)47-41/h1-3,5-12,14-25H,4,13H2.

What are the key properties of 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene?

8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene has a molecular weight of 602.50 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-di(dibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16-octaene is sourced from PubChem (CID 174020022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).