About N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline
N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline (PubChem CID 59920086) has the molecular formula C56H44N2
and a molecular weight of 744.98 g/mol. Its IUPAC name is N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline.
Molecular Properties
| Compound Name | N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline |
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| PubChem CID | 59920086 |
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| Molecular Formula | C56H44N2 |
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| Molecular Weight | 744.98 g/mol |
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| Exact Mass | 744.35 |
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| IUPAC Name | N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline |
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| SMILES | C(C=Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C=CC=Cc5ccccc5)cc4)cc3)cc2)cc1)=Cc1ccccc1 |
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| InChI | InChI=1S/C56H44N2/c1-5-17-45(18-6-1)21-13-15-23-47-29-37-53(38-30-47)57(51-25-9-3-10-26-51)55-41-33-49(34-42-55)50-35-43-56(44-36-50)58(52-27-11-4-12-28-52)54-39-31-48(32-40-54)24-16-14-22-46-19-7-2-8-20-46/h1-44H |
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| InChIKey | GGZQOTXYMHIZCJ-UHFFFAOYSA-N |
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| XLogP | 15.75 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 744.98 |
| LogP ≤ 5 | 15.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline?
The IUPAC name of N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline (CID 59920086) is N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline.
What is the SMILES notation for N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline?
The canonical SMILES for N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline is C(C=Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C=CC=Cc5ccccc5)cc4)cc3)cc2)cc1)=Cc1ccccc1.
What is the InChIKey of N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline?
The InChIKey is GGZQOTXYMHIZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-5-17-45(18-6-1)21-13-15-23-47-29-37-53(38-30-47)57(51-25-9-3-10-26-51)55-41-33-49(34-42-55)50-35-43-56(44-36-50)58(52-27-11-4-12-28-52)54-39-31-48(32-40-54)24-16-14-22-46-19-7-2-8-20-46/h1-44H.
What are the key properties of N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline?
N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline has a molecular weight of 744.98 g/mol, XLogP of 15.75, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(4-phenylbuta-1,3-dienyl)-N-[4-[4-(N-[4-(4-phenylbuta-1,3-dienyl)phenyl]anilino)phenyl]phenyl]aniline is sourced from PubChem (CID 59920086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).