2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C38H24N2S — CID 166508990

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

2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508990) has the molecular formula C38H24N2S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166508990
• Molecular Formula: C38H24N2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)s2)cc1
• InChI: InChI=1S/C38H24N2S/c1-2-7-26(8-3-1)35-22-23-36(41-35)27-14-12-25(13-15-27)30-19-20-33(32-11-5-4-10-31(30)32)34-21-18-29-17-16-28-9-6-24-39-37(28)38(29)40-34/h1-24H
• InChIKey: JCLKULWYKIUWAS-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	10.67
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-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166508990) is 2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)s2)cc1.

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

The InChIKey is JCLKULWYKIUWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2S/c1-2-7-26(8-3-1)35-22-23-36(41-35)27-14-12-25(13-15-27)30-19-20-33(32-11-5-4-10-31(30)32)34-21-18-29-17-16-28-9-6-24-39-37(28)38(29)40-34/h1-24H.

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

2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 540.69 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).