About 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline
5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline (PubChem CID 137136125) has the molecular formula C52H41N4O4+
and a molecular weight of 785.92 g/mol. Its IUPAC name is 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline.
Molecular Properties
| Compound Name | 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline |
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| PubChem CID | 137136125 |
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| Molecular Formula | C52H41N4O4+ |
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| Molecular Weight | 785.92 g/mol |
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| Exact Mass | 785.31 |
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| IUPAC Name | 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline |
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| SMILES | COc1ccc(C(c2ccc(OC)cc2)=c2c3ccccc3c(=C(c3ccc(OC)cc3)c3ccc(OC)cc3)c3nc(-c4cccc[nH+]4)c(-c4ccccn4)nc23)cc1 |
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| InChI | InChI=1S/C52H40N4O4/c1-57-37-23-15-33(16-24-37)45(34-17-25-38(58-2)26-18-34)47-41-11-5-6-12-42(41)48(46(35-19-27-39(59-3)28-20-35)36-21-29-40(60-4)30-22-36)52-51(47)55-49(43-13-7-9-31-53-43)50(56-52)44-14-8-10-32-54-44/h5-32H,1-4H3/p+1 |
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| InChIKey | AAZLEZXHVZQDMW-UHFFFAOYSA-O |
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| XLogP | 8.86 |
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| TPSA | 89.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 785.92 |
| LogP ≤ 5 | 8.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline?
The IUPAC name of 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline (CID 137136125) is 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline.
What is the SMILES notation for 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline?
The canonical SMILES for 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline is COc1ccc(C(c2ccc(OC)cc2)=c2c3ccccc3c(=C(c3ccc(OC)cc3)c3ccc(OC)cc3)c3nc(-c4cccc[nH+]4)c(-c4ccccn4)nc23)cc1.
What is the InChIKey of 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline?
The InChIKey is AAZLEZXHVZQDMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H40N4O4/c1-57-37-23-15-33(16-24-37)45(34-17-25-38(58-2)26-18-34)47-41-11-5-6-12-42(41)48(46(35-19-27-39(59-3)28-20-35)36-21-29-40(60-4)30-22-36)52-51(47)55-49(43-13-7-9-31-53-43)50(56-52)44-14-8-10-32-54-44/h5-32H,1-4H3/p+1.
What are the key properties of 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline?
5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline has a molecular weight of 785.92 g/mol, XLogP of 8.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline is sourced from PubChem (CID 137136125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).