About N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine
N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine (PubChem CID 59413539) has the molecular formula C60H41N3O
and a molecular weight of 820.01 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine.
Molecular Properties
| Compound Name | N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine |
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| PubChem CID | 59413539 |
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| Molecular Formula | C60H41N3O |
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| Molecular Weight | 820.01 g/mol |
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| Exact Mass | 819.32 |
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| IUPAC Name | N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine |
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| SMILES | COc1ccc(N(c2ccc(C3(c4cccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)c4)c4ccccc4-c4ccccc43)cc2)c2cccc3ccccc23)cc1 |
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| InChI | InChI=1S/C60H41N3O/c1-64-50-34-32-49(33-35-50)63(57-24-10-13-40-12-2-3-19-51(40)57)48-30-28-46(29-31-48)60(54-22-6-4-20-52(54)53-21-5-7-23-55(53)60)47-18-9-15-44(39-47)43-14-8-16-45(38-43)56-36-27-42-26-25-41-17-11-37-61-58(41)59(42)62-56/h2-39H,1H3 |
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| InChIKey | MKFPBBYXAMNULM-UHFFFAOYSA-N |
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| XLogP | 15.11 |
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| TPSA | 38.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 820.01 |
| LogP ≤ 5 | 15.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine?
The IUPAC name of N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine (CID 59413539) is N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine?
The canonical SMILES for N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine is COc1ccc(N(c2ccc(C3(c4cccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)c4)c4ccccc4-c4ccccc43)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine?
The InChIKey is MKFPBBYXAMNULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3O/c1-64-50-34-32-49(33-35-50)63(57-24-10-13-40-12-2-3-19-51(40)57)48-30-28-46(29-31-48)60(54-22-6-4-20-52(54)53-21-5-7-23-55(53)60)47-18-9-15-44(39-47)43-14-8-16-45(38-43)56-36-27-42-26-25-41-17-11-37-61-58(41)59(42)62-56/h2-39H,1H3.
What are the key properties of N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine?
N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine has a molecular weight of 820.01 g/mol, XLogP of 15.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[4-[9-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]naphthalen-1-amine is sourced from PubChem (CID 59413539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).