About N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide
N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide (PubChem CID 142354618) has the molecular formula C41H33NO2Si
and a molecular weight of 599.81 g/mol. Its IUPAC name is N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide.
Molecular Properties
| Compound Name | N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide |
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| PubChem CID | 142354618 |
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| Molecular Formula | C41H33NO2Si |
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| Molecular Weight | 599.81 g/mol |
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| Exact Mass | 599.23 |
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| IUPAC Name | N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide |
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| SMILES | CC(C)[Si](C#CCN(C)C(=O)C1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C41H33NO2Si/c1-28(2)45(31-20-9-5-10-21-31,32-22-11-6-12-23-32)27-15-26-42(3)41(44)39-38-34-25-14-19-29-18-13-24-33(35(29)34)37(38)36(40(39)43)30-16-7-4-8-17-30/h4-14,16-25,28H,26H2,1-3H3 |
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| InChIKey | MDPJNROHQAWQFR-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 37.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.81 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide?
The IUPAC name of N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide (CID 142354618) is N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide.
What is the SMILES notation for N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide?
The canonical SMILES for N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide is CC(C)[Si](C#CCN(C)C(=O)C1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide?
The InChIKey is MDPJNROHQAWQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO2Si/c1-28(2)45(31-20-9-5-10-21-31,32-22-11-6-12-23-32)27-15-26-42(3)41(44)39-38-34-25-14-19-29-18-13-24-33(35(29)34)37(38)36(40(39)43)30-16-7-4-8-17-30/h4-14,16-25,28H,26H2,1-3H3.
What are the key properties of N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide?
N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide has a molecular weight of 599.81 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide is sourced from PubChem (CID 142354618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).