2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran

C53H34OS — CID 167022287

About 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran

2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran (PubChem CID 167022287) has the molecular formula C53H34OS and a molecular weight of 718.92 g/mol. Its IUPAC name is 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran.

Molecular Properties

• Compound Name: 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran
• PubChem CID: 167022287
• Molecular Formula: C53H34OS
• Molecular Weight: 718.92 g/mol
• Exact Mass: 718.23
• IUPAC Name: 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran
• SMILES: C=Cc1oc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)ccc2c1-c1c(C)ccc2sc3ccccc3c12
• InChI: InChI=1S/C53H34OS/c1-3-45-52(49-32(2)23-30-48-53(49)44-20-10-11-22-47(44)55-48)43-29-28-36(31-46(43)54-45)33-24-26-35(27-25-33)50-39-16-6-8-18-41(39)51(42-19-9-7-17-40(42)50)38-21-12-14-34-13-4-5-15-37(34)38/h3-31H,1H2,2H3
• InChIKey: GGIUTYAKMOUIBX-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.92
LogP ≤ 5	15.88
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 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran?

The IUPAC name of 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran (CID 167022287) is 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran.

What is the SMILES notation for 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran?

The canonical SMILES for 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran is C=Cc1oc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)ccc2c1-c1c(C)ccc2sc3ccccc3c12.

What is the InChIKey of 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran?

The InChIKey is GGIUTYAKMOUIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34OS/c1-3-45-52(49-32(2)23-30-48-53(49)44-20-10-11-22-47(44)55-48)43-29-28-36(31-46(43)54-45)33-24-26-35(27-25-33)50-39-16-6-8-18-41(39)51(42-19-9-7-17-40(42)50)38-21-12-14-34-13-4-5-15-37(34)38/h3-31H,1H2,2H3.

What are the key properties of 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran?

2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran has a molecular weight of 718.92 g/mol, XLogP of 15.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran is sourced from PubChem (CID 167022287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).