3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C46H28N2O — CID 129063383

About 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063383) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063383
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc(-c2ccccc2-c2cnc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C46H28N2O/c1-4-19-37(42-28-47-44-39-21-5-2-17-35(39)36-18-3-6-22-40(36)45(44)48-42)33(16-1)31-14-9-12-29(26-31)30-13-10-15-32(27-30)34-23-11-24-41-38-20-7-8-25-43(38)49-46(34)41/h1-28H
• InChIKey: JREOSDKDTQLYHP-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-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063383) is 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc(-c2ccccc2-c2cnc3c4ccccc4c4ccccc4c3n2)c1.

What is the InChIKey of 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

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

What are the key properties of 3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[2-[3-(3-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-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).