4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline

C49H25F4N7 — CID 137484439

About 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline

4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (PubChem CID 137484439) has the molecular formula C49H25F4N7 and a molecular weight of 787.78 g/mol. Its IUPAC name is 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
• PubChem CID: 137484439
• Molecular Formula: C49H25F4N7
• Molecular Weight: 787.78 g/mol
• Exact Mass: 787.21
• IUPAC Name: 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
• SMILES: Fc1cc(-c2nc(-c3cc(F)c(-c4ccnc5c4ccc4cccnc45)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1ccnc2c1ccc1cccnc12
• InChI: InChI=1S/C49H25F4N7/c50-37-22-31(23-38(51)41(37)33-15-19-56-45-35(33)13-11-27-7-3-17-54-43(27)45)48-58-47(30-10-9-26-5-1-2-6-29(26)21-30)59-49(60-48)32-24-39(52)42(40(53)25-32)34-16-20-57-46-36(34)14-12-28-8-4-18-55-44(28)46/h1-25H
• InChIKey: WTOYKNBZDHMXGN-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.78
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?

The IUPAC name of 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (CID 137484439) is 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.

What is the SMILES notation for 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?

The canonical SMILES for 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is Fc1cc(-c2nc(-c3cc(F)c(-c4ccnc5c4ccc4cccnc45)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1ccnc2c1ccc1cccnc12.

What is the InChIKey of 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?

The InChIKey is WTOYKNBZDHMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F4N7/c50-37-22-31(23-38(51)41(37)33-15-19-56-45-35(33)13-11-27-7-3-17-54-43(27)45)48-58-47(30-10-9-26-5-1-2-6-29(26)21-30)59-49(60-48)32-24-39(52)42(40(53)25-32)34-16-20-57-46-36(34)14-12-28-8-4-18-55-44(28)46/h1-25H.

What are the key properties of 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?

4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline has a molecular weight of 787.78 g/mol, XLogP of 12.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).