About 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine
3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine (PubChem CID 177394197) has the molecular formula C56H52N2O8
and a molecular weight of 881.04 g/mol. Its IUPAC name is 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine.
Molecular Properties
| Compound Name | 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine |
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| PubChem CID | 177394197 |
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| Molecular Formula | C56H52N2O8 |
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| Molecular Weight | 881.04 g/mol |
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| Exact Mass | 880.37 |
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| IUPAC Name | 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine |
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| SMILES | COCCOc1cncc(-c2c3ccccc3c(-c3cc(OCCOC)c(OCCOC)cc3-c3c4ccccc4c(-c4cncc(OCCOC)c4)c4ccccc34)c3ccccc23)c1 |
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| InChI | InChI=1S/C56H52N2O8/c1-59-21-25-63-39-29-37(33-57-35-39)53-41-13-5-9-17-45(41)55(46-18-10-6-14-42(46)53)49-31-51(65-27-23-61-3)52(66-28-24-62-4)32-50(49)56-47-19-11-7-15-43(47)54(44-16-8-12-20-48(44)56)38-30-40(36-58-34-38)64-26-22-60-2/h5-20,29-36H,21-28H2,1-4H3 |
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| InChIKey | HWRSJNRVUZQQQJ-UHFFFAOYSA-N |
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| XLogP | 11.86 |
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| TPSA | 99.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 881.04 |
| LogP ≤ 5 | 11.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Analyze 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine?
The IUPAC name of 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine (CID 177394197) is 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine.
What is the SMILES notation for 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine?
The canonical SMILES for 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine is COCCOc1cncc(-c2c3ccccc3c(-c3cc(OCCOC)c(OCCOC)cc3-c3c4ccccc4c(-c4cncc(OCCOC)c4)c4ccccc34)c3ccccc23)c1.
What is the InChIKey of 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine?
The InChIKey is HWRSJNRVUZQQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N2O8/c1-59-21-25-63-39-29-37(33-57-35-39)53-41-13-5-9-17-45(41)55(46-18-10-6-14-42(46)53)49-31-51(65-27-23-61-3)52(66-28-24-62-4)32-50(49)56-47-19-11-7-15-43(47)54(44-16-8-12-20-48(44)56)38-30-40(36-58-34-38)64-26-22-60-2/h5-20,29-36H,21-28H2,1-4H3.
What are the key properties of 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine?
3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine has a molecular weight of 881.04 g/mol, XLogP of 11.86, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[4,5-bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine is sourced from PubChem (CID 177394197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).