About N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline
N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline (PubChem CID 166659742) has the molecular formula C60H40N2
and a molecular weight of 788.99 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline.
Molecular Properties
| Compound Name | N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline |
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| PubChem CID | 166659742 |
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| Molecular Formula | C60H40N2 |
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| Molecular Weight | 788.99 g/mol |
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| Exact Mass | 788.32 |
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| IUPAC Name | N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline |
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| SMILES | c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4cccc5c4c4cc6ccccc6cc4n5-c4ccccc4)c3)cc2)cc1 |
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| InChI | InChI=1S/C60H40N2/c1-3-15-41(16-4-1)42-29-33-49(34-30-42)61(50-35-31-43(32-36-50)56-39-47-19-9-10-24-52(47)54-25-11-12-26-55(54)56)51-23-13-20-46(37-51)53-27-14-28-58-60(53)57-38-44-17-7-8-18-45(44)40-59(57)62(58)48-21-5-2-6-22-48/h1-40H |
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| InChIKey | MFKOHWOLQDANDA-UHFFFAOYSA-N |
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| XLogP | 16.71 |
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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 | 7 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 788.99 |
| LogP ≤ 5 | 16.71 |
| 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-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline (CID 166659742) is N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4cccc5c4c4cc6ccccc6cc4n5-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline?
The InChIKey is MFKOHWOLQDANDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2/c1-3-15-41(16-4-1)42-29-33-49(34-30-42)61(50-35-31-43(32-36-50)56-39-47-19-9-10-24-52(47)54-25-11-12-26-55(54)56)51-23-13-20-46(37-51)53-27-14-28-58-60(53)57-38-44-17-7-8-18-45(44)40-59(57)62(58)48-21-5-2-6-22-48/h1-40H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline?
N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline has a molecular weight of 788.99 g/mol, XLogP of 16.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 166659742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).