2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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

C61H35NO3 — CID 147045528

About 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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

2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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 147045528) has the molecular formula C61H35NO3 and a molecular weight of 829.96 g/mol. Its IUPAC name is 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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: 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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: 147045528
• Molecular Formula: C61H35NO3
• Molecular Weight: 829.96 g/mol
• Exact Mass: 829.26
• IUPAC Name: 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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(-c2nc3ccccc3c3c(-c4cccc(-c5cc(-c6cccc7c6oc6ccccc67)cc(-c6cccc7c6oc6ccccc67)c5)c4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C61H35NO3/c1-2-15-36(16-3-1)59-50-35-55-58(49-22-7-11-30-54(49)63-55)56(57(50)48-21-4-8-27-51(48)62-59)38-18-12-17-37(31-38)39-32-40(42-23-13-25-46-44-19-5-9-28-52(44)64-60(42)46)34-41(33-39)43-24-14-26-47-45-20-6-10-29-53(45)65-61(43)47/h1-35H
• InChIKey: BAHDUDFBEHLKDV-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 52.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.96
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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 147045528) is 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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(-c2nc3ccccc3c3c(-c4cccc(-c5cc(-c6cccc7c6oc6ccccc67)cc(-c6cccc7c6oc6ccccc67)c5)c4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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 BAHDUDFBEHLKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35NO3/c1-2-15-36(16-3-1)59-50-35-55-58(49-22-7-11-30-54(49)63-55)56(57(50)48-21-4-8-27-51(48)62-59)38-18-12-17-37(31-38)39-32-40(42-23-13-25-46-44-19-5-9-28-52(44)64-60(42)46)34-41(33-39)43-24-14-26-47-45-20-6-10-29-53(45)65-61(43)47/h1-35H.

What are the key properties of 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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?

2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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 829.96 g/mol, XLogP of 17.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-14-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 147045528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).