About N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 167322214) has the molecular formula C66H44N2
and a molecular weight of 865.09 g/mol. Its IUPAC name is N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline.
Molecular Properties
| Compound Name | N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline |
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| PubChem CID | 167322214 |
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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-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline |
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| SMILES | c1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc(-c3ccccc3-c3ccccc3-n3c4ccccc4c4ccccc43)cc2)c1 |
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| InChI | InChI=1S/C66H44N2/c1-2-16-49-42-52(30-28-45(49)14-1)50-17-13-18-56(44-50)67(54-37-32-46(33-38-54)51-36-41-59-53(43-51)31-29-47-15-3-4-19-57(47)59)55-39-34-48(35-40-55)58-20-5-6-21-60(58)61-22-7-10-25-64(61)68-65-26-11-8-23-62(65)63-24-9-12-27-66(63)68/h1-44H |
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| InChIKey | UYAAQLFOOBNBTO-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-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The IUPAC name of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline (CID 167322214) is N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline.
What is the SMILES notation for N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The canonical SMILES for N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline is c1cc(-c2ccc3ccccc3c2)cc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc(-c3ccccc3-c3ccccc3-n3c4ccccc4c4ccccc43)cc2)c1.
What is the InChIKey of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
The InChIKey is UYAAQLFOOBNBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2/c1-2-16-49-42-52(30-28-45(49)14-1)50-17-13-18-56(44-50)67(54-37-32-46(33-38-54)51-36-41-59-53(43-51)31-29-47-15-3-4-19-57(47)59)55-39-34-48(35-40-55)58-20-5-6-21-60(58)61-22-7-10-25-64(61)68-65-26-11-8-23-62(65)63-24-9-12-27-66(63)68/h1-44H.
What are the key properties of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline?
N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)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-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 167322214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).