About 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione
2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione (PubChem CID 71740715) has the molecular formula C36H24N6O5
and a molecular weight of 620.63 g/mol. Its IUPAC name is 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione.
Molecular Properties
| Compound Name | 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione |
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| PubChem CID | 71740715 |
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| Molecular Formula | C36H24N6O5 |
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| Molecular Weight | 620.63 g/mol |
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| Exact Mass | 620.18 |
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| IUPAC Name | 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione |
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| SMILES | O=C1c2ccccc2C(=O)c2cc(Cn3cc(COCc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21 |
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| InChI | InChI=1S/C36H24N6O5/c43-33-25-5-1-3-7-27(25)35(45)31-13-21(9-11-29(31)33)15-41-17-23(37-39-41)19-47-20-24-18-42(40-38-24)16-22-10-12-30-32(14-22)36(46)28-8-4-2-6-26(28)34(30)44/h1-14,17-18H,15-16,19-20H2 |
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| InChIKey | YTNPZRSFESTBAF-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 138.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.63 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'} |
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Analyze 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The IUPAC name of 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione (CID 71740715) is 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The canonical SMILES for 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(Cn3cc(COCc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21.
What is the InChIKey of 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The InChIKey is YTNPZRSFESTBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6O5/c43-33-25-5-1-3-7-27(25)35(45)31-13-21(9-11-29(31)33)15-41-17-23(37-39-41)19-47-20-24-18-42(40-38-24)16-22-10-12-30-32(14-22)36(46)28-8-4-2-6-26(28)34(30)44/h1-14,17-18H,15-16,19-20H2.
What are the key properties of 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione?
2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione has a molecular weight of 620.63 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]anthracene-9,10-dione is sourced from PubChem (CID 71740715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).