About N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline (PubChem CID 166660024) has the molecular formula C66H44N2
and a molecular weight of 865.09 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline.
Molecular Properties
| Compound Name | N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline |
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| PubChem CID | 166660024 |
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| Molecular Formula | C66H44N2 |
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| Molecular Weight | 865.09 g/mol |
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| Exact Mass | 864.35 |
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| IUPAC Name | N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline |
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| SMILES | c1ccc(-n2c3ccccc3c3c(-c4cccc(-c5cccc(N(c6ccc(-c7cccc8ccccc78)cc6)c6ccc(-c7cc8ccccc8c8ccccc78)cc6)c5)c4)cccc32)cc1 |
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| InChI | InChI=1S/C66H44N2/c1-2-22-52(23-3-1)68-64-32-11-10-29-62(64)66-59(31-15-33-65(66)68)50-21-12-19-48(42-50)49-20-13-24-55(43-49)67(53-38-34-46(35-39-53)57-30-14-18-45-16-4-6-25-56(45)57)54-40-36-47(37-41-54)63-44-51-17-5-7-26-58(51)60-27-8-9-28-61(60)63/h1-44H |
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| InChIKey | VTXLZEOIBJQMIS-UHFFFAOYSA-N |
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| XLogP | 18.38 |
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| TPSA | 8.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 865.09 |
| LogP ≤ 5 | 18.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline (CID 166660024) is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline is c1ccc(-n2c3ccccc3c3c(-c4cccc(-c5cccc(N(c6ccc(-c7cccc8ccccc78)cc6)c6ccc(-c7cc8ccccc8c8ccccc78)cc6)c5)c4)cccc32)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline?
The InChIKey is VTXLZEOIBJQMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2/c1-2-22-52(23-3-1)68-64-32-11-10-29-62(64)66-59(31-15-33-65(66)68)50-21-12-19-48(42-50)49-20-13-24-55(43-49)67(53-38-34-46(35-39-53)57-30-14-18-45-16-4-6-25-56(45)57)54-40-36-47(37-41-54)63-44-51-17-5-7-26-58(51)60-27-8-9-28-61(60)63/h1-44H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline?
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline has a molecular weight of 865.09 g/mol, XLogP of 18.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline is sourced from PubChem (CID 166660024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).