About 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol (PubChem CID 154619934) has the molecular formula C40H42N2O3
and a molecular weight of 598.79 g/mol. Its IUPAC name is 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol.
Molecular Properties
| Compound Name | 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol |
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| PubChem CID | 154619934 |
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| Molecular Formula | C40H42N2O3 |
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| Molecular Weight | 598.79 g/mol |
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| Exact Mass | 598.32 |
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| IUPAC Name | 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol |
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| SMILES | CCN(CC)c1c2ccccc2c(C2C(O)C(c3c4ccccc4c(N(CC)CC)c4cccc(O)c34)C2O)c2ccccc12 |
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| InChI | InChI=1S/C40H42N2O3/c1-5-41(6-2)37-27-19-12-9-16-24(27)32(25-17-10-13-20-28(25)37)35-39(44)36(40(35)45)34-26-18-11-14-21-29(26)38(42(7-3)8-4)30-22-15-23-31(43)33(30)34/h9-23,35-36,39-40,43-45H,5-8H2,1-4H3 |
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| InChIKey | SEMLUMNTZPKFHM-UHFFFAOYSA-N |
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| XLogP | 8.30 |
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| TPSA | 67.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.79 |
| LogP ≤ 5 | 8.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol?
The IUPAC name of 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol (CID 154619934) is 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol is CCN(CC)c1c2ccccc2c(C2C(O)C(c3c4ccccc4c(N(CC)CC)c4cccc(O)c34)C2O)c2ccccc12.
What is the InChIKey of 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol?
The InChIKey is SEMLUMNTZPKFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O3/c1-5-41(6-2)37-27-19-12-9-16-24(27)32(25-17-10-13-20-28(25)37)35-39(44)36(40(35)45)34-26-18-11-14-21-29(26)38(42(7-3)8-4)30-22-15-23-31(43)33(30)34/h9-23,35-36,39-40,43-45H,5-8H2,1-4H3.
What are the key properties of 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol?
2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol has a molecular weight of 598.79 g/mol, XLogP of 8.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 154619934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).