2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline

C44H48N2O7 — CID 58954213

About 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline

2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline (PubChem CID 58954213) has the molecular formula C44H48N2O7 and a molecular weight of 716.87 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline
• PubChem CID: 58954213
• Molecular Formula: C44H48N2O7
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.35
• IUPAC Name: 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline
• SMILES: Cc1ccc(OCCOCCOCCOCCOCCOCCOc2ccc(-c3ccc4ccc5cc(-c6cccc(C)c6)cnc5c4n3)cc2)cc1
• InChI: InChI=1S/C44H48N2O7/c1-33-6-13-40(14-7-33)52-28-26-50-24-22-48-20-18-47-19-21-49-23-25-51-27-29-53-41-15-10-35(11-16-41)42-17-12-36-8-9-38-31-39(32-45-43(38)44(36)46-42)37-5-3-4-34(2)30-37/h3-17,30-32H,18-29H2,1-2H3
• InChIKey: NAPNAJJQZGWSOR-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 90.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline?

The IUPAC name of 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline (CID 58954213) is 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline?

The canonical SMILES for 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline is Cc1ccc(OCCOCCOCCOCCOCCOCCOc2ccc(-c3ccc4ccc5cc(-c6cccc(C)c6)cnc5c4n3)cc2)cc1.

What is the InChIKey of 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline?

The InChIKey is NAPNAJJQZGWSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O7/c1-33-6-13-40(14-7-33)52-28-26-50-24-22-48-20-18-47-19-21-49-23-25-51-27-29-53-41-15-10-35(11-16-41)42-17-12-36-8-9-38-31-39(32-45-43(38)44(36)46-42)37-5-3-4-34(2)30-37/h3-17,30-32H,18-29H2,1-2H3.

What are the key properties of 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline?

2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline has a molecular weight of 716.87 g/mol, XLogP of 8.27, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 58954213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).