6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran

C57H42O — CID 88995543

About 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran

6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran (PubChem CID 88995543) has the molecular formula C57H42O and a molecular weight of 742.96 g/mol. Its IUPAC name is 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran.

Molecular Properties

• Compound Name: 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran
• PubChem CID: 88995543
• Molecular Formula: C57H42O
• Molecular Weight: 742.96 g/mol
• Exact Mass: 742.32
• IUPAC Name: 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran
• SMILES: CCc1ccccc1-c1c(C)c(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5cccc6ccccc56)c4)c4ccccc34)c2)cc2c1OC1C=CC=CC21
• InChI: InChI=1S/C57H42O/c1-3-37-17-4-7-25-45(37)54-36(2)51(35-52-46-26-12-13-32-53(46)58-57(52)54)40-21-15-23-42(34-40)56-49-29-10-8-27-47(49)55(48-28-9-11-30-50(48)56)41-22-14-20-39(33-41)44-31-16-19-38-18-5-6-24-43(38)44/h4-35,46,53H,3H2,1-2H3
• InChIKey: QZRAUWDUMDWDES-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.96
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran?

The IUPAC name of 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran (CID 88995543) is 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran.

What is the SMILES notation for 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran?

The canonical SMILES for 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran is CCc1ccccc1-c1c(C)c(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5cccc6ccccc56)c4)c4ccccc34)c2)cc2c1OC1C=CC=CC21.

What is the InChIKey of 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran?

The InChIKey is QZRAUWDUMDWDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42O/c1-3-37-17-4-7-25-45(37)54-36(2)51(35-52-46-26-12-13-32-53(46)58-57(52)54)40-21-15-23-42(34-40)56-49-29-10-8-27-47(49)55(48-28-9-11-30-50(48)56)41-22-14-20-39(33-41)44-31-16-19-38-18-5-6-24-43(38)44/h4-35,46,53H,3H2,1-2H3.

What are the key properties of 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran?

6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran has a molecular weight of 742.96 g/mol, XLogP of 15.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethylphenyl)-7-methyl-8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-4a,9b-dihydrodibenzofuran is sourced from PubChem (CID 88995543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).