N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline

C41H56FN3O2 — CID 67930479

About N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline

N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline (PubChem CID 67930479) has the molecular formula C41H56FN3O2 and a molecular weight of 641.92 g/mol. Its IUPAC name is N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline
• PubChem CID: 67930479
• Molecular Formula: C41H56FN3O2
• Molecular Weight: 641.92 g/mol
• Exact Mass: 641.44
• IUPAC Name: N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline
• SMILES: CCCCCCCCCCN(CCCCCCCCCC)c1ccc(C=Cc2ccc(C=Cc3ccc([N+](=O)[O-])c(F)c3)nc2)cc1
• InChI: InChI=1S/C41H56FN3O2/c1-3-5-7-9-11-13-15-17-31-44(32-18-16-14-12-10-8-6-4-2)39-28-23-35(24-29-39)19-20-37-22-27-38(43-34-37)26-21-36-25-30-41(45(46)47)40(42)33-36/h19-30,33-34H,3-18,31-32H2,1-2H3
• InChIKey: CTDMXXHQCDHYFQ-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 59.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.92
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline?

The IUPAC name of N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline (CID 67930479) is N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline.

What is the SMILES notation for N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline?

The canonical SMILES for N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline is CCCCCCCCCCN(CCCCCCCCCC)c1ccc(C=Cc2ccc(C=Cc3ccc([N+](=O)[O-])c(F)c3)nc2)cc1.

What is the InChIKey of N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline?

The InChIKey is CTDMXXHQCDHYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56FN3O2/c1-3-5-7-9-11-13-15-17-31-44(32-18-16-14-12-10-8-6-4-2)39-28-23-35(24-29-39)19-20-37-22-27-38(43-34-37)26-21-36-25-30-41(45(46)47)40(42)33-36/h19-30,33-34H,3-18,31-32H2,1-2H3.

What are the key properties of N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline?

N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline has a molecular weight of 641.92 g/mol, XLogP of 12.56, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline is sourced from PubChem (CID 67930479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).