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

C53H34OS — CID 130199000

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

3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran (PubChem CID 130199000) has the molecular formula C53H34OS and a molecular weight of 718.92 g/mol. Its IUPAC name is 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran.

Molecular Properties

• Compound Name: 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran
• PubChem CID: 130199000
• Molecular Formula: C53H34OS
• Molecular Weight: 718.92 g/mol
• Exact Mass: 718.23
• IUPAC Name: 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran
• SMILES: C=Cc1sc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)ccc2c1-c1c(C)oc2c1ccc1ccccc12
• InChI: InChI=1S/C53H34OS/c1-3-47-52(49-32(2)54-53-40-15-7-6-13-35(40)26-29-46(49)53)45-28-27-38(31-48(45)55-47)34-20-23-36(24-21-34)50-41-16-8-10-18-43(41)51(44-19-11-9-17-42(44)50)39-25-22-33-12-4-5-14-37(33)30-39/h3-31H,1H2,2H3
• InChIKey: TYWXHJHKBFAIBS-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 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran?

The IUPAC name of 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran (CID 130199000) is 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran.

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

The canonical SMILES for 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran is C=Cc1sc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)ccc2c1-c1c(C)oc2c1ccc1ccccc12.

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

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

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

3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][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 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran is sourced from PubChem (CID 130199000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).