About 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline (PubChem CID 22338477) has the molecular formula C54H40N2O8
and a molecular weight of 844.92 g/mol. Its IUPAC name is 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline.
Molecular Properties
| Compound Name | 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline |
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| PubChem CID | 22338477 |
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| Molecular Formula | C54H40N2O8 |
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| Molecular Weight | 844.92 g/mol |
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| Exact Mass | 844.28 |
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| IUPAC Name | 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline |
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| SMILES | Nc1cccc(Oc2ccccc2Oc2ccc(Oc3cccc(Oc4ccccc4Oc4cccc(Oc5ccc(Oc6ccccc6Oc6cccc(N)c6)cc5)c4)c3)cc2)c1 |
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| InChI | InChI=1S/C54H40N2O8/c55-37-11-7-13-43(33-37)61-51-21-3-1-19-49(51)59-41-29-25-39(26-30-41)57-45-15-9-17-47(35-45)63-53-23-5-6-24-54(53)64-48-18-10-16-46(36-48)58-40-27-31-42(32-28-40)60-50-20-2-4-22-52(50)62-44-14-8-12-38(56)34-44/h1-36H,55-56H2 |
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| InChIKey | UXVUKGSGOTVHCA-UHFFFAOYSA-N |
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| XLogP | 15.19 |
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| TPSA | 125.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 844.92 |
| LogP ≤ 5 | 15.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline?
The IUPAC name of 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline (CID 22338477) is 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline.
What is the SMILES notation for 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline?
The canonical SMILES for 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline is Nc1cccc(Oc2ccccc2Oc2ccc(Oc3cccc(Oc4ccccc4Oc4cccc(Oc5ccc(Oc6ccccc6Oc6cccc(N)c6)cc5)c4)c3)cc2)c1.
What is the InChIKey of 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline?
The InChIKey is UXVUKGSGOTVHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O8/c55-37-11-7-13-43(33-37)61-51-21-3-1-19-49(51)59-41-29-25-39(26-30-41)57-45-15-9-17-47(35-45)63-53-23-5-6-24-54(53)64-48-18-10-16-46(36-48)58-40-27-31-42(32-28-40)60-50-20-2-4-22-52(50)62-44-14-8-12-38(56)34-44/h1-36H,55-56H2.
What are the key properties of 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline?
3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline has a molecular weight of 844.92 g/mol, XLogP of 15.19, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline is sourced from PubChem (CID 22338477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).