8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran

C47H30O2 — CID 142428658

About 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran

8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 142428658) has the molecular formula C47H30O2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 142428658
• Molecular Formula: C47H30O2
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.22
• IUPAC Name: 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran
• SMILES: COc1cc2cc3oc4ccccc4c3cc2cc1-c1ccc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/C47H30O2/c1-48-46-27-35-28-47-44(41-12-6-7-13-45(41)49-47)26-34(35)25-42(46)32-20-18-30(19-21-32)29-14-16-31(17-15-29)33-22-23-40-38-10-3-2-8-36(38)37-9-4-5-11-39(37)43(40)24-33/h2-28H,1H3
• InChIKey: KXRMWMLRFMKCDU-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 22.37 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran (CID 142428658) is 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran is COc1cc2cc3oc4ccccc4c3cc2cc1-c1ccc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1.

What is the InChIKey of 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran?

The InChIKey is KXRMWMLRFMKCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30O2/c1-48-46-27-35-28-47-44(41-12-6-7-13-45(41)49-47)26-34(35)25-42(46)32-20-18-30(19-21-32)29-14-16-31(17-15-29)33-22-23-40-38-10-3-2-8-36(38)37-9-4-5-11-39(37)43(40)24-33/h2-28H,1H3.

What are the key properties of 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran?

8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 626.76 g/mol, XLogP of 13.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 142428658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).