About 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol
9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol (PubChem CID 139556417) has the molecular formula C44H32O6
and a molecular weight of 656.73 g/mol. Its IUPAC name is 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol.
Molecular Properties
| Compound Name | 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol |
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| PubChem CID | 139556417 |
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| Molecular Formula | C44H32O6 |
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| Molecular Weight | 656.73 g/mol |
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| Exact Mass | 656.22 |
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| IUPAC Name | 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol |
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| SMILES | OC1(C#CCOCc2ccc3cc(COCC#CC4(O)c5ccccc5Oc5ccccc54)ccc3c2)c2ccccc2Oc2ccccc21 |
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| InChI | InChI=1S/C44H32O6/c45-43(35-11-1-5-15-39(35)49-40-16-6-2-12-36(40)43)23-9-25-47-29-31-19-21-34-28-32(20-22-33(34)27-31)30-48-26-10-24-44(46)37-13-3-7-17-41(37)50-42-18-8-4-14-38(42)44/h1-8,11-22,27-28,45-46H,25-26,29-30H2 |
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| InChIKey | YDSKHFXFOZRFGH-UHFFFAOYSA-N |
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| XLogP | 7.96 |
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| TPSA | 77.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 656.73 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol?
The IUPAC name of 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol (CID 139556417) is 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol.
What is the SMILES notation for 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol?
The canonical SMILES for 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol is OC1(C#CCOCc2ccc3cc(COCC#CC4(O)c5ccccc5Oc5ccccc54)ccc3c2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol?
The InChIKey is YDSKHFXFOZRFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32O6/c45-43(35-11-1-5-15-39(35)49-40-16-6-2-12-36(40)43)23-9-25-47-29-31-19-21-34-28-32(20-22-33(34)27-31)30-48-26-10-24-44(46)37-13-3-7-17-41(37)50-42-18-8-4-14-38(42)44/h1-8,11-22,27-28,45-46H,25-26,29-30H2.
What are the key properties of 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol?
9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol has a molecular weight of 656.73 g/mol, XLogP of 7.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[[6-[3-(9-hydroxyxanthen-9-yl)prop-2-ynoxymethyl]naphthalen-2-yl]methoxy]prop-1-ynyl]xanthen-9-ol is sourced from PubChem (CID 139556417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).