3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C46H28N2O — CID 129063395

About 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063395) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063395
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
• InChI: InChI=1S/C46H28N2O/c1-3-17-39-36(14-1)37-15-2-4-18-40(37)45-44(39)47-28-42(48-45)34-13-8-12-33(27-34)32-11-7-10-31(26-32)29-22-24-30(25-23-29)35-19-9-20-41-38-16-5-6-21-43(38)49-46(35)41/h1-28H
• InChIKey: NQGCJJHIKXLNQW-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063395) is 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.

What is the InChIKey of 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is NQGCJJHIKXLNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-17-39-36(14-1)37-15-2-4-18-40(37)45-44(39)47-28-42(48-45)34-13-8-12-33(27-34)32-11-7-10-31(26-32)29-22-24-30(25-23-29)35-19-9-20-41-38-16-5-6-21-43(38)49-46(35)41/h1-28H.

What are the key properties of 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 624.74 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).