About [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide
[2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide (PubChem CID 10897843) has the molecular formula C42H35BrNO3P
and a molecular weight of 712.62 g/mol. Its IUPAC name is [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide.
Molecular Properties
| Compound Name | [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide |
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| PubChem CID | 10897843 |
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| Molecular Formula | C42H35BrNO3P |
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| Molecular Weight | 712.62 g/mol |
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| Exact Mass | 711.15 |
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| IUPAC Name | [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide |
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| SMILES | COc1ccc(C(=O)c2cc(C#N)ccc2-c2c(C)cc(OC)cc2C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-] |
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| InChI | InChI=1S/C42H35NO3P.BrH/c1-30-25-35(46-3)27-33(41(30)39-24-19-31(28-43)26-40(39)42(44)32-20-22-34(45-2)23-21-32)29-47(36-13-7-4-8-14-36,37-15-9-5-10-16-37)38-17-11-6-12-18-38;/h4-27H,29H2,1-3H3;1H/q+1;/p-1 |
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| InChIKey | AXLHSQPAUFIEIW-UHFFFAOYSA-M |
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| XLogP | 5.28 |
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| TPSA | 59.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 712.62 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide (CID 10897843) is [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide is COc1ccc(C(=O)c2cc(C#N)ccc2-c2c(C)cc(OC)cc2C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide?
The InChIKey is AXLHSQPAUFIEIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H35NO3P.BrH/c1-30-25-35(46-3)27-33(41(30)39-24-19-31(28-43)26-40(39)42(44)32-20-22-34(45-2)23-21-32)29-47(36-13-7-4-8-14-36,37-15-9-5-10-16-37)38-17-11-6-12-18-38;/h4-27H,29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide?
[2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide has a molecular weight of 712.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-cyano-2-(4-methoxybenzoyl)phenyl]-5-methoxy-3-methylphenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 10897843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).