2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C58H36N2O — CID 166509400

About 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509400) has the molecular formula C58H36N2O and a molecular weight of 776.94 g/mol. Its IUPAC name is 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509400
• Molecular Formula: C58H36N2O
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.28
• IUPAC Name: 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2oc(-c3cc4ccccc4c4ccccc34)c(-c3ccccc3)c2-c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C58H36N2O/c1-3-14-38(15-4-1)54-53(57(42-16-5-2-6-17-42)61-58(54)51-36-43-18-7-8-20-44(43)46-21-10-12-24-49(46)51)39-27-25-37(26-28-39)45-32-33-50(48-23-11-9-22-47(45)48)52-34-31-41-30-29-40-19-13-35-59-55(40)56(41)60-52/h1-36H
• InChIKey: VBNPCYHQHYEJHE-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	15.84
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 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509400) is 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2oc(-c3cc4ccccc4c4ccccc34)c(-c3ccccc3)c2-c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)cc2)cc1.

What is the InChIKey of 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is VBNPCYHQHYEJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2O/c1-3-14-38(15-4-1)54-53(57(42-16-5-2-6-17-42)61-58(54)51-36-43-18-7-8-20-44(43)46-21-10-12-24-49(46)51)39-27-25-37(26-28-39)45-32-33-50(48-23-11-9-22-47(45)48)52-34-31-41-30-29-40-19-13-35-59-55(40)56(41)60-52/h1-36H.

What are the key properties of 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 776.94 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).