1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran

C57H36O2 — CID 167022351

About 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran

1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran (PubChem CID 167022351) has the molecular formula C57H36O2 and a molecular weight of 752.91 g/mol. Its IUPAC name is 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran.

Molecular Properties

• Compound Name: 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran
• PubChem CID: 167022351
• Molecular Formula: C57H36O2
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.27
• IUPAC Name: 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran
• SMILES: C=Cc1oc2cc(-c3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3)ccc2c1-c1c(C)ccc2oc3ccccc3c12
• InChI: InChI=1S/C57H36O2/c1-3-49-56(53-34(2)23-30-51-57(53)47-20-10-11-22-50(47)59-51)48-29-28-39(33-52(48)58-49)37-24-25-38-32-40(27-26-36(38)31-37)54-43-16-6-8-18-45(43)55(46-19-9-7-17-44(46)54)42-21-12-14-35-13-4-5-15-41(35)42/h3-33H,1H2,2H3
• InChIKey: AQTOKOILNYYFPR-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	16.56
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-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran?

The IUPAC name of 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran (CID 167022351) is 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran.

What is the SMILES notation for 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran?

The canonical SMILES for 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran is C=Cc1oc2cc(-c3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3)ccc2c1-c1c(C)ccc2oc3ccccc3c12.

What is the InChIKey of 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran?

The InChIKey is AQTOKOILNYYFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36O2/c1-3-49-56(53-34(2)23-30-51-57(53)47-20-10-11-22-50(47)59-51)48-29-28-39(33-52(48)58-49)37-24-25-38-32-40(27-26-36(38)31-37)54-43-16-6-8-18-45(43)55(46-19-9-7-17-44(46)54)42-21-12-14-35-13-4-5-15-41(35)42/h3-33H,1H2,2H3.

What are the key properties of 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran?

1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran has a molecular weight of 752.91 g/mol, XLogP of 16.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethenyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-1-benzofuran-3-yl]-2-methyldibenzofuran is sourced from PubChem (CID 167022351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).