2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol

C32H32N2O6 — CID 102331818

About 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol

2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol (PubChem CID 102331818) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol
• PubChem CID: 102331818
• Molecular Formula: C32H32N2O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol
• SMILES: OCCOCCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OCCOCCO)cc5)nc4c3n2)cc1
• InChI: InChI=1S/C32H32N2O6/c35-15-17-37-19-21-39-27-9-3-23(4-10-27)29-13-7-25-1-2-26-8-14-30(34-32(26)31(25)33-29)24-5-11-28(12-6-24)40-22-20-38-18-16-36/h1-14,35-36H,15-22H2
• InChIKey: DABOVXQTORBEAC-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol (CID 102331818) is 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol is OCCOCCOc1ccc(-c2ccc3ccc4ccc(-c5ccc(OCCOCCO)cc5)nc4c3n2)cc1.

What is the InChIKey of 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol?

The InChIKey is DABOVXQTORBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c35-15-17-37-19-21-39-27-9-3-23(4-10-27)29-13-7-25-1-2-26-8-14-30(34-32(26)31(25)33-29)24-5-11-28(12-6-24)40-22-20-38-18-16-36/h1-14,35-36H,15-22H2.

What are the key properties of 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol?

2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol has a molecular weight of 540.62 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[9-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethoxy]ethanol is sourced from PubChem (CID 102331818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).