4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline

C40H26FN9 — CID 139332223

About 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline

4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline (PubChem CID 139332223) has the molecular formula C40H26FN9 and a molecular weight of 651.71 g/mol. Its IUPAC name is 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline
• PubChem CID: 139332223
• Molecular Formula: C40H26FN9
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.23
• IUPAC Name: 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(-c2nc3c4cc(-c5cnc6c(c5)c5[nH]c(-c7ccc(F)cc7)nc5c5cccnc56)cnc4c4ncccc4c3[nH]2)cc1
• InChI: InChI=1S/C40H26FN9/c1-50(2)26-13-9-22(10-14-26)40-47-36-28-6-4-16-43-32(28)34-30(38(36)49-40)18-24(20-45-34)23-17-29-33(44-19-23)31-27(5-3-15-42-31)35-37(29)48-39(46-35)21-7-11-25(41)12-8-21/h3-20H,1-2H3,(H,46,48)(H,47,49)
• InChIKey: DRZOZTXXGBDQPW-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline (CID 139332223) is 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3c4cc(-c5cnc6c(c5)c5[nH]c(-c7ccc(F)cc7)nc5c5cccnc56)cnc4c4ncccc4c3[nH]2)cc1.

What is the InChIKey of 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline?

The InChIKey is DRZOZTXXGBDQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26FN9/c1-50(2)26-13-9-22(10-14-26)40-47-36-28-6-4-16-43-32(28)34-30(38(36)49-40)18-24(20-45-34)23-17-29-33(44-19-23)31-27(5-3-15-42-31)35-37(29)48-39(46-35)21-7-11-25(41)12-8-21/h3-20H,1-2H3,(H,46,48)(H,47,49).

What are the key properties of 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline?

4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline has a molecular weight of 651.71 g/mol, XLogP of 8.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 139332223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).