14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C43H26N2O — CID 129122308

About 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122308) has the molecular formula C43H26N2O and a molecular weight of 586.69 g/mol. Its IUPAC name is 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122308
• Molecular Formula: C43H26N2O
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.20
• IUPAC Name: 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3cccc5c3oc3ccccc35)c2)nc2ccccc24)cc1
• InChI: InChI=1S/C43H26N2O/c1-2-14-29(15-3-1)45-37-22-8-5-18-34(37)41-38(45)25-24-35-40(41)33-17-4-7-21-36(33)44-42(35)28-13-10-12-27(26-28)30-19-11-20-32-31-16-6-9-23-39(31)46-43(30)32/h1-26H
• InChIKey: BDYAKNJWLZHBFO-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122308) is 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3cccc5c3oc3ccccc35)c2)nc2ccccc24)cc1.

What is the InChIKey of 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is BDYAKNJWLZHBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O/c1-2-14-29(15-3-1)45-37-22-8-5-18-34(37)41-38(45)25-24-35-40(41)33-17-4-7-21-36(33)44-42(35)28-13-10-12-27(26-28)30-19-11-20-32-31-16-6-9-23-39(31)46-43(30)32/h1-26H.

What are the key properties of 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 586.69 g/mol, XLogP of 11.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).