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 |
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| PubChem CID | 130199000 |
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| Molecular Formula | C53H34OS |
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| Molecular Weight | 718.92 g/mol |
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| Exact Mass | 718.23 |
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| IUPAC Name | 3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran |
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| SMILES | C=Cc1sc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)ccc2c1-c1c(C)oc2c1ccc1ccccc12 |
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| 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 |
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| InChIKey | TYWXHJHKBFAIBS-UHFFFAOYSA-N |
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| XLogP | 15.88 |
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| TPSA | 13.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).