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

C58H36N2S — CID 166509255

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

2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509255) has the molecular formula C58H36N2S and a molecular weight of 793.01 g/mol. Its IUPAC name is 2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509255
• Molecular Formula: C58H36N2S
• Molecular Weight: 793.01 g/mol
• Exact Mass: 792.26
• IUPAC Name: 2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2c(-c3cccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)c3)sc(-c3cc4ccccc4c4ccccc34)c2-c2ccccc2)cc1
• InChI: InChI=1S/C58H36N2S/c1-3-15-37(16-4-1)53-54(38-17-5-2-6-18-38)58(51-36-42-19-7-8-23-44(42)46-24-10-12-27-49(46)51)61-57(53)43-21-13-20-41(35-43)45-31-32-50(48-26-11-9-25-47(45)48)52-33-30-40-29-28-39-22-14-34-59-55(39)56(40)60-52/h1-36H
• InChIKey: QTCLFAFDJOPEBK-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.01
LogP ≤ 5	16.31
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-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509255) is 2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2c(-c3cccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)c3)sc(-c3cc4ccccc4c4ccccc34)c2-c2ccccc2)cc1.

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

The InChIKey is QTCLFAFDJOPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2S/c1-3-15-37(16-4-1)53-54(38-17-5-2-6-18-38)58(51-36-42-19-7-8-23-44(42)46-24-10-12-27-49(46)51)61-57(53)43-21-13-20-41(35-43)45-31-32-50(48-26-11-9-25-47(45)48)52-33-30-40-29-28-39-22-14-34-59-55(39)56(40)60-52/h1-36H.

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

2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 793.01 g/mol, XLogP of 16.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).