About 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine
7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 164829341) has the molecular formula C48H27FN2S2
and a molecular weight of 714.89 g/mol. Its IUPAC name is 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine.
Molecular Properties
| Compound Name | 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine |
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| PubChem CID | 164829341 |
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| Molecular Formula | C48H27FN2S2 |
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| Molecular Weight | 714.89 g/mol |
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| Exact Mass | 714.16 |
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| IUPAC Name | 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine |
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| SMILES | Fc1ccc2c(c1)sc1nc(-c3cc(-c4ccccc4)cc(-c4cccc5ccccc45)c3)nc(-c3ccc4sc5c6ccccc6ccc5c4c3)c12 |
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| InChI | InChI=1S/C48H27FN2S2/c49-35-19-21-40-43(27-35)53-48-44(40)45(31-18-22-42-41(26-31)39-20-17-30-12-5-7-15-38(30)46(39)52-42)50-47(51-48)34-24-32(28-9-2-1-3-10-28)23-33(25-34)37-16-8-13-29-11-4-6-14-36(29)37/h1-27H |
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| InChIKey | GQTBBVDEDBKFAB-UHFFFAOYSA-N |
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| XLogP | 14.33 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 714.89 |
| LogP ≤ 5 | 14.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine (CID 164829341) is 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine is Fc1ccc2c(c1)sc1nc(-c3cc(-c4ccccc4)cc(-c4cccc5ccccc45)c3)nc(-c3ccc4sc5c6ccccc6ccc5c4c3)c12.
What is the InChIKey of 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is GQTBBVDEDBKFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27FN2S2/c49-35-19-21-40-43(27-35)53-48-44(40)45(31-18-22-42-41(26-31)39-20-17-30-12-5-7-15-38(30)46(39)52-42)50-47(51-48)34-24-32(28-9-2-1-3-10-28)23-33(25-34)37-16-8-13-29-11-4-6-14-36(29)37/h1-27H.
What are the key properties of 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine?
7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 714.89 g/mol, XLogP of 14.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(3-naphthalen-1-yl-5-phenylphenyl)-4-naphtho[1,2-b][1]benzothiol-8-yl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 164829341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).