2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline

C48H28F2N6 — CID 118422713

About 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline

2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 118422713) has the molecular formula C48H28F2N6 and a molecular weight of 726.79 g/mol. Its IUPAC name is 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 118422713
• Molecular Formula: C48H28F2N6
• Molecular Weight: 726.79 g/mol
• Exact Mass: 726.23
• IUPAC Name: 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: Fc1ccc2ccc3ccc(-c4cccc(-c5ccc6c(n5)-c5nc(-c7cccc(-c8ccc9ccc%10ccc(F)nc%10c9n8)c7)ccc5CC6)c4)nc3c2n1
• InChI: InChI=1S/C48H28F2N6/c49-41-23-17-31-11-9-29-15-21-39(53-45(29)47(31)55-41)35-5-1-3-33(25-35)37-19-13-27-7-8-28-14-20-38(52-44(28)43(27)51-37)34-4-2-6-36(26-34)40-22-16-30-10-12-32-18-24-42(50)56-48(32)46(30)54-40/h1-6,9-26H,7-8H2
• InChIKey: OIULJOCNQHONQK-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.79
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline (CID 118422713) is 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline is Fc1ccc2ccc3ccc(-c4cccc(-c5ccc6c(n5)-c5nc(-c7cccc(-c8ccc9ccc%10ccc(F)nc%10c9n8)c7)ccc5CC6)c4)nc3c2n1.

What is the InChIKey of 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline?

The InChIKey is OIULJOCNQHONQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28F2N6/c49-41-23-17-31-11-9-29-15-21-39(53-45(29)47(31)55-41)35-5-1-3-33(25-35)37-19-13-27-7-8-28-14-20-38(52-44(28)43(27)51-37)34-4-2-6-36(26-34)40-22-16-30-10-12-32-18-24-42(50)56-48(32)46(30)54-40/h1-6,9-26H,7-8H2.

What are the key properties of 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline?

2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 726.79 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118422713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).