About N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline (PubChem CID 167235395) has the molecular formula C60H39NO
and a molecular weight of 790.00 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline.
Molecular Properties
| Compound Name | N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline |
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| PubChem CID | 167235395 |
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| Molecular Formula | C60H39NO |
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| Molecular Weight | 790.00 g/mol |
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| Exact Mass | 789.30 |
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| IUPAC Name | N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline |
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| SMILES | C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=CC=CC=C4C5=CC=CC=C53)N(C6=CC=C(C=C6)C7=CC8=CC=CC=C8C=C7)C9=CC=C(C=C9)C1=CC=CC2=C1OC1=CC=CC=C21 |
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| InChI | InChI=1S/C60H39NO/c1-2-14-42(15-3-1)51-36-31-47(57-38-46-17-6-7-18-50(46)53-19-8-9-20-54(53)57)39-58(51)61(48-32-27-41(28-33-48)45-26-25-40-13-4-5-16-44(40)37-45)49-34-29-43(30-35-49)52-22-12-23-56-55-21-10-11-24-59(55)62-60(52)56/h1-39H |
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| InChIKey | AISQONGXNLKQPC-UHFFFAOYSA-N |
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| XLogP | 17.20 |
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| TPSA | 16.40 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 | 1420 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 790.00 |
| LogP ≤ 5 | 17.20 |
| 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-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline (CID 167235395) is N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline is C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=CC=CC=C4C5=CC=CC=C53)N(C6=CC=C(C=C6)C7=CC8=CC=CC=C8C=C7)C9=CC=C(C=C9)C1=CC=CC2=C1OC1=CC=CC=C21.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline?
The InChIKey is AISQONGXNLKQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NO/c1-2-14-42(15-3-1)51-36-31-47(57-38-46-17-6-7-18-50(46)53-19-8-9-20-54(53)57)39-58(51)61(48-32-27-41(28-33-48)45-26-25-40-13-4-5-16-44(40)37-45)49-34-29-43(30-35-49)52-22-12-23-56-55-21-10-11-24-59(55)62-60(52)56/h1-39H.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline?
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline has a molecular weight of 790.00 g/mol, XLogP of 17.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline is sourced from PubChem (CID 167235395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).