5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran

C68H46O — CID 122591038

About 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran

5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran (PubChem CID 122591038) has the molecular formula C68H46O and a molecular weight of 879.12 g/mol. Its IUPAC name is 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran.

Molecular Properties

• Compound Name: 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran
• PubChem CID: 122591038
• Molecular Formula: C68H46O
• Molecular Weight: 879.12 g/mol
• Exact Mass: 878.35
• IUPAC Name: 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran
• SMILES: C1=CC2OC(c3ccccc3)=C(c3ccccc3)C2C=C1c1ccc(-c2c3ccc(-c4ccccc4)cc3c(-c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4ccccc4)cc23)cc1
• InChI: InChI=1S/C68H46O/c1-5-16-45(17-6-1)54-37-40-60-61(42-54)65(51-32-28-47(29-33-51)56-38-41-64-63(44-56)67(50-21-9-3-10-22-50)68(69-64)53-23-11-4-12-24-53)59-39-36-55(46-18-7-2-8-19-46)43-62(59)66(60)52-34-30-49(31-35-52)58-27-15-25-48-20-13-14-26-57(48)58/h1-44,63-64H
• InChIKey: UUAURLIICZUPPN-UHFFFAOYSA-N
• XLogP: 18.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.12
LogP ≤ 5	18.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran?

The IUPAC name of 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran (CID 122591038) is 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran.

What is the SMILES notation for 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran?

The canonical SMILES for 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran is C1=CC2OC(c3ccccc3)=C(c3ccccc3)C2C=C1c1ccc(-c2c3ccc(-c4ccccc4)cc3c(-c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4ccccc4)cc23)cc1.

What is the InChIKey of 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran?

The InChIKey is UUAURLIICZUPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46O/c1-5-16-45(17-6-1)54-37-40-60-61(42-54)65(51-32-28-47(29-33-51)56-38-41-64-63(44-56)67(50-21-9-3-10-22-50)68(69-64)53-23-11-4-12-24-53)59-39-36-55(46-18-7-2-8-19-46)43-62(59)66(60)52-34-30-49(31-35-52)58-27-15-25-48-20-13-14-26-57(48)58/h1-44,63-64H.

What are the key properties of 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran?

5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran has a molecular weight of 879.12 g/mol, XLogP of 18.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[10-(4-naphthalen-1-ylphenyl)-2,6-diphenylanthracen-9-yl]phenyl]-2,3-diphenyl-3a,7a-dihydro-1-benzofuran is sourced from PubChem (CID 122591038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).