1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran

C46H28O2 — CID 176744343

About 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran

1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176744343) has the molecular formula C46H28O2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran
• PubChem CID: 176744343
• Molecular Formula: C46H28O2
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.21
• IUPAC Name: 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran
• SMILES: c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5oc6c(ccc7occ(-c8ccccc8)c76)c5c4)c4ccccc34)c2)cc1
• InChI: InChI=1S/C46H28O2/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)43-34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)43)33-22-24-41-39(27-33)38-23-25-42-45(46(38)48-41)40(28-47-42)30-14-5-2-6-15-30/h1-28H
• InChIKey: VITAUKCMWPKLGZ-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran?

The IUPAC name of 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran (CID 176744343) is 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran.

What is the SMILES notation for 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran?

The canonical SMILES for 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran is c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5oc6c(ccc7occ(-c8ccccc8)c76)c5c4)c4ccccc34)c2)cc1.

What is the InChIKey of 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran?

The InChIKey is VITAUKCMWPKLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O2/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)43-34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)43)33-22-24-41-39(27-33)38-23-25-42-45(46(38)48-41)40(28-47-42)30-14-5-2-6-15-30/h1-28H.

What are the key properties of 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran?

1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran has a molecular weight of 612.73 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176744343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).