2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine

C25H14F6N4O6 — CID 132567219

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine

2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine (PubChem CID 132567219) has the molecular formula C25H14F6N4O6 and a molecular weight of 580.40 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine.

Molecular Properties

• Compound Name: 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine
• PubChem CID: 132567219
• Molecular Formula: C25H14F6N4O6
• Molecular Weight: 580.40 g/mol
• Exact Mass: 580.08
• IUPAC Name: 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine
• SMILES: O=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)(C(F)(F)F)C(F)(F)F)cc2)nc1
• InChI: InChI=1S/C25H14F6N4O6/c26-24(27,28)23(25(29,30)31,15-1-7-19(8-2-15)40-21-11-5-17(13-32-21)34(36)37)16-3-9-20(10-4-16)41-22-12-6-18(14-33-22)35(38)39/h1-14H
• InChIKey: KFNBAYSRMFZXBP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 130.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.40
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine?

The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine (CID 132567219) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine.

What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine?

The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine is O=[N+]([O-])c1ccc(Oc2ccc(C(c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)(C(F)(F)F)C(F)(F)F)cc2)nc1.

What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine?

The InChIKey is KFNBAYSRMFZXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F6N4O6/c26-24(27,28)23(25(29,30)31,15-1-7-19(8-2-15)40-21-11-5-17(13-32-21)34(36)37)16-3-9-20(10-4-16)41-22-12-6-18(14-33-22)35(38)39/h1-14H.

What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine?

2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine has a molecular weight of 580.40 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine is sourced from PubChem (CID 132567219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).