2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C48H28N2S — CID 166509153

About 2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509153) has the molecular formula C48H28N2S and a molecular weight of 664.83 g/mol. Its IUPAC name is 2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509153
• Molecular Formula: C48H28N2S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.20
• IUPAC Name: 2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1cc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)s2)cc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)c3ccccc23)c1
• InChI: InChI=1S/C48H28N2S/c1-2-12-38-37(11-1)36(22-23-39(38)42-24-19-33-16-15-32-10-5-27-49-47(32)48(33)50-42)34-8-4-9-35(28-34)43-25-26-44(51-43)40-20-17-31-14-13-29-6-3-7-30-18-21-41(40)46(31)45(29)30/h1-28H
• InChIKey: GOTMFCJJJKJUNF-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	13.56
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-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509153) is 2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1cc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)s2)cc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)c3ccccc23)c1.

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

The InChIKey is GOTMFCJJJKJUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S/c1-2-12-38-37(11-1)36(22-23-39(38)42-24-19-33-16-15-32-10-5-27-49-47(32)48(33)50-42)34-8-4-9-35(28-34)43-25-26-44(51-43)40-20-17-31-14-13-29-6-3-7-30-18-21-41(40)46(31)45(29)30/h1-28H.

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

2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 664.83 g/mol, XLogP of 13.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).