2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline

C39H26N4 — CID 171732240

About 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline

2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline (PubChem CID 171732240) has the molecular formula C39H26N4 and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline
• PubChem CID: 171732240
• Molecular Formula: C39H26N4
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.23
• IUPAC Name: 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline
• SMILES: [2H]C([2H])([2H])c1ccc2ccc3ccc(-c4cccc(-c5nc6ccccc6nc5-c5cccc(-c6ccccc6)c5)c4)nc3c2n1
• InChI: InChI=1S/C39H26N4/c1-25-17-18-27-19-20-28-21-22-33(41-37(28)36(27)40-25)30-12-8-14-32(24-30)39-38(42-34-15-5-6-16-35(34)43-39)31-13-7-11-29(23-31)26-9-3-2-4-10-26/h2-24H,1H3/i1D3
• InChIKey: KZMXAUDWTPLSIH-FIBGUPNXSA-N
• XLogP: 9.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline?

The IUPAC name of 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline (CID 171732240) is 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline?

The canonical SMILES for 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline is [2H]C([2H])([2H])c1ccc2ccc3ccc(-c4cccc(-c5nc6ccccc6nc5-c5cccc(-c6ccccc6)c5)c4)nc3c2n1.

What is the InChIKey of 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline?

The InChIKey is KZMXAUDWTPLSIH-FIBGUPNXSA-N. The full InChI is InChI=1S/C39H26N4/c1-25-17-18-27-19-20-28-21-22-33(41-37(28)36(27)40-25)30-12-8-14-32(24-30)39-38(42-34-15-5-6-16-35(34)43-39)31-13-7-11-29(23-31)26-9-3-2-4-10-26/h2-24H,1H3/i1D3.

What are the key properties of 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline?

2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline has a molecular weight of 553.68 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-phenylphenyl)quinoxalin-2-yl]phenyl]-9-(trideuteriomethyl)-1,10-phenanthroline is sourced from PubChem (CID 171732240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).