About [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine
[2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine (PubChem CID 118552627) has the molecular formula C51H36N2
and a molecular weight of 676.86 g/mol. Its IUPAC name is [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine.
Molecular Properties
| Compound Name | [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine |
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| PubChem CID | 118552627 |
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| Molecular Formula | C51H36N2 |
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| Molecular Weight | 676.86 g/mol |
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| Exact Mass | 676.29 |
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| IUPAC Name | [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine |
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| SMILES | [H]/N=C(\c1ccccc1)c1c(/N=C/c2cc(-c3ccccc3)cc(-c3ccc4c5c(c(/C=C\C=C)c6cccc3c64)CC=CC=5)c2)ccc2ccccc12 |
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| InChI | InChI=1S/C51H36N2/c1-2-3-20-43-42-22-12-13-23-44(42)47-28-27-40(45-24-14-25-46(43)49(45)47)39-31-34(30-38(32-39)35-15-6-4-7-16-35)33-53-48-29-26-36-17-10-11-21-41(36)50(48)51(52)37-18-8-5-9-19-37/h2-21,23-33,52H,1,22H2/b20-3-,52-51+,53-33+ |
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| InChIKey | BVCHBJYLXNNZAN-WEYAVSTASA-N |
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| XLogP | 12.46 |
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| TPSA | 36.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 676.86 |
| LogP ≤ 5 | 12.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine?
The IUPAC name of [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine (CID 118552627) is [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine.
What is the SMILES notation for [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine?
The canonical SMILES for [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine is [H]/N=C(\c1ccccc1)c1c(/N=C/c2cc(-c3ccccc3)cc(-c3ccc4c5c(c(/C=C\C=C)c6cccc3c64)CC=CC=5)c2)ccc2ccccc12.
What is the InChIKey of [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine?
The InChIKey is BVCHBJYLXNNZAN-WEYAVSTASA-N. The full InChI is InChI=1S/C51H36N2/c1-2-3-20-43-42-22-12-13-23-44(42)47-28-27-40(45-24-14-25-46(43)49(45)47)39-31-34(30-38(32-39)35-15-6-4-7-16-35)33-53-48-29-26-36-17-10-11-21-41(36)50(48)51(52)37-18-8-5-9-19-37/h2-21,23-33,52H,1,22H2/b20-3-,52-51+,53-33+.
What are the key properties of [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine?
[2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine has a molecular weight of 676.86 g/mol, XLogP of 12.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[7-[(1Z)-buta-1,3-dienyl]-8H-benzo[a]phenalen-3-yl]-5-phenylphenyl]methylideneamino]naphthalen-1-yl]-phenylmethanimine is sourced from PubChem (CID 118552627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).