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

C44H26N2O — CID 118488102

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

3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 118488102) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 118488102
• Molecular Formula: C44H26N2O
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.20
• IUPAC Name: 3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2cccc(-c3cccc4oc5cc6ccccc6cc5c34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C44H26N2O/c1-2-11-30-25-41-38(24-29(30)10-1)42-33(20-9-21-40(42)47-41)31-14-7-12-27(22-31)28-13-8-15-32(23-28)39-26-45-43-36-18-5-3-16-34(36)35-17-4-6-19-37(35)44(43)46-39/h1-26H
• InChIKey: IVGUMIPGTVMGQX-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	11.99
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-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (CID 118488102) is 3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3cccc4oc5cc6ccccc6cc5c34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.

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

The InChIKey is IVGUMIPGTVMGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c1-2-11-30-25-41-38(24-29(30)10-1)42-33(20-9-21-40(42)47-41)31-14-7-12-27(22-31)28-13-8-15-32(23-28)39-26-45-43-36-18-5-3-16-34(36)35-17-4-6-19-37(35)44(43)46-39/h1-26H.

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

3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 598.71 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 118488102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).