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

C49H27F2N7 — CID 137484545

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

5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484545) has the molecular formula C49H27F2N7 and a molecular weight of 751.80 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 137484545
• Molecular Formula: C49H27F2N7
• Molecular Weight: 751.80 g/mol
• Exact Mass: 751.23
• IUPAC Name: 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: Fc1cc(-c2cc3cccnc3c3ncccc23)ccc1-c1nc(-c2ccc3ccccc3c2)nc(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2F)n1
• InChI: InChI=1S/C49H27F2N7/c50-41-26-30(39-24-32-9-3-19-52-43(32)45-35(39)11-5-21-54-45)15-17-37(41)48-56-47(34-14-13-28-7-1-2-8-29(28)23-34)57-49(58-48)38-18-16-31(27-42(38)51)40-25-33-10-4-20-53-44(33)46-36(40)12-6-22-55-46/h1-27H
• InChIKey: WQAFQKXQSCQUBZ-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.80
LogP ≤ 5	11.83
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 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484545) is 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(-c2cc3cccnc3c3ncccc23)ccc1-c1nc(-c2ccc3ccccc3c2)nc(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2F)n1.

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

The InChIKey is WQAFQKXQSCQUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27F2N7/c50-41-26-30(39-24-32-9-3-19-52-43(32)45-35(39)11-5-21-54-45)15-17-37(41)48-56-47(34-14-13-28-7-1-2-8-29(28)23-34)57-49(58-48)38-18-16-31(27-42(38)51)40-25-33-10-4-20-53-44(33)46-36(40)12-6-22-55-46/h1-27H.

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

5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 751.80 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).