3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C52H32N2O — CID 118227579

About 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 118227579) has the molecular formula C52H32N2O and a molecular weight of 700.84 g/mol. Its IUPAC name is 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 118227579
• Molecular Formula: C52H32N2O
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.25
• IUPAC Name: 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5ccccc5)cc(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)cc4c3c2)cc1
• InChI: InChI=1S/C52H32N2O/c1-4-15-33(16-5-1)38-28-44(34-17-6-2-7-18-34)51-46(30-38)47-31-39(29-45(52(47)55-51)35-19-8-3-9-20-35)36-21-14-22-37(27-36)48-32-53-49-42-25-12-10-23-40(42)41-24-11-13-26-43(41)50(49)54-48/h1-32H
• InChIKey: MEWDYDOALRLYMF-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-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 118227579) is 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5ccccc5)cc(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)cc4c3c2)cc1.

What is the InChIKey of 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

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

What are the key properties of 3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

3-[3-(4,6,8-triphenyldibenzofuran-2-yl)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-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 118227579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).