14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C43H25NO2 — CID 155247040

About 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155247040) has the molecular formula C43H25NO2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155247040
• Molecular Formula: C43H25NO2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.19
• IUPAC Name: 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2c3c(cc4c(-c5ccc(-c6ccc7c(c6)oc6ccccc67)cc5)nc5ccccc5c24)oc2ccccc23)cc1
• InChI: InChI=1S/C43H25NO2/c1-2-10-27(11-3-1)40-41-32-13-4-7-15-35(32)44-43(34(41)25-39-42(40)33-14-6-9-17-37(33)46-39)28-20-18-26(19-21-28)29-22-23-31-30-12-5-8-16-36(30)45-38(31)24-29/h1-25H
• InChIKey: MBQPZDXCLKKPIF-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 39.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	12.19
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-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155247040) is 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2c3c(cc4c(-c5ccc(-c6ccc7c(c6)oc6ccccc67)cc5)nc5ccccc5c24)oc2ccccc23)cc1.

What is the InChIKey of 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is MBQPZDXCLKKPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NO2/c1-2-10-27(11-3-1)40-41-32-13-4-7-15-35(32)44-43(34(41)25-39-42(40)33-14-6-9-17-37(33)46-39)28-20-18-26(19-21-28)29-22-23-31-30-12-5-8-16-36(30)45-38(31)24-29/h1-25H.

What are the key properties of 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 587.68 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155247040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).