About 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde (PubChem CID 11399437) has the molecular formula C45H27NO3
and a molecular weight of 629.72 g/mol. Its IUPAC name is 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde.
Molecular Properties
| Compound Name | 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde |
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| PubChem CID | 11399437 |
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| Molecular Formula | C45H27NO3 |
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| Molecular Weight | 629.72 g/mol |
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| Exact Mass | 629.20 |
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| IUPAC Name | 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde |
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| SMILES | O=Cc1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C=O)cc4)cc3)c3ccc(C#Cc4ccc(C=O)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C45H27NO3/c47-31-40-13-7-34(8-14-40)1-4-37-19-25-43(26-20-37)46(44-27-21-38(22-28-44)5-2-35-9-15-41(32-48)16-10-35)45-29-23-39(24-30-45)6-3-36-11-17-42(33-49)18-12-36/h7-33H |
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| InChIKey | IPSAUOKQTMXYEU-UHFFFAOYSA-N |
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| XLogP | 8.79 |
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| TPSA | 54.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.72 |
| LogP ≤ 5 | 8.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde?
The IUPAC name of 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde (CID 11399437) is 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde is O=Cc1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C=O)cc4)cc3)c3ccc(C#Cc4ccc(C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde?
The InChIKey is IPSAUOKQTMXYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO3/c47-31-40-13-7-34(8-14-40)1-4-37-19-25-43(26-20-37)46(44-27-21-38(22-28-44)5-2-35-9-15-41(32-48)16-10-35)45-29-23-39(24-30-45)6-3-36-11-17-42(33-49)18-12-36/h7-33H.
What are the key properties of 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde?
4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde has a molecular weight of 629.72 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde is sourced from PubChem (CID 11399437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).