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

C52H32N2O — CID 129063454

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

3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063454) has the molecular formula C52H32N2O and a molecular weight of 700.84 g/mol. Its IUPAC name is 3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063454
• Molecular Formula: C52H32N2O
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.25
• IUPAC Name: 3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
• InChI: InChI=1S/C52H32N2O/c1-3-17-45-42(14-1)43-15-2-4-18-46(43)51-50(45)53-32-48(54-51)40-13-8-12-39(31-40)38-11-7-10-37(30-38)35-24-22-33(23-25-35)34-26-28-36(29-27-34)41-19-9-20-47-44-16-5-6-21-49(44)55-52(41)47/h1-32H
• InChIKey: ANRYCVYMYMZNSR-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	14.17
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-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063454) is 3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.

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

The InChIKey is ANRYCVYMYMZNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O/c1-3-17-45-42(14-1)43-15-2-4-18-46(43)51-50(45)53-32-48(54-51)40-13-8-12-39(31-40)38-11-7-10-37(30-38)35-24-22-33(23-25-35)34-26-28-36(29-27-34)41-19-9-20-47-44-16-5-6-21-49(44)55-52(41)47/h1-32H.

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

3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 700.84 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).