3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C56H34N2O — CID 118488096

About 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 118488096) has the molecular formula C56H34N2O and a molecular weight of 750.90 g/mol. Its IUPAC name is 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 118488096
• Molecular Formula: C56H34N2O
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.27
• IUPAC Name: 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2cccc(-c3cccc(-c4cccc5c4oc4cc6ccccc6cc45)c3)c2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
• InChI: InChI=1S/C56H34N2O/c1-2-13-42-33-53-51(32-41(42)12-1)50-27-11-26-45(56(50)59-53)43-20-9-18-39(30-43)37-16-7-14-35(28-37)36-15-8-17-38(29-36)40-19-10-21-44(31-40)52-34-57-54-48-24-5-3-22-46(48)47-23-4-6-25-49(47)55(54)58-52/h1-34H
• InChIKey: HCCWGCFXPXZYGN-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	15.32
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-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 118488096) is 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3cccc(-c4cccc5c4oc4cc6ccccc6cc45)c3)c2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.

What is the InChIKey of 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is HCCWGCFXPXZYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O/c1-2-13-42-33-53-51(32-41(42)12-1)50-27-11-26-45(56(50)59-53)43-20-9-18-39(30-43)37-16-7-14-35(28-37)36-15-8-17-38(29-36)40-19-10-21-44(31-40)52-34-57-54-48-24-5-3-22-46(48)47-23-4-6-25-49(47)55(54)58-52/h1-34H.

What are the key properties of 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 750.90 g/mol, XLogP of 15.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 118488096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).