About [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide
[4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide (PubChem CID 57342168) has the molecular formula C44H46Br2OP2
and a molecular weight of 812.61 g/mol. Its IUPAC name is [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide.
Molecular Properties
| Compound Name | [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide |
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| PubChem CID | 57342168 |
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| Molecular Formula | C44H46Br2OP2 |
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| Molecular Weight | 812.61 g/mol |
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| Exact Mass | 810.14 |
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| IUPAC Name | [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide |
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| SMILES | CCC[P+](Cc1ccc(Oc2ccc(C[P+](CCC)(c3ccccc3)c3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1.[Br-].[Br-] |
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| InChI | InChI=1S/C44H46OP2.2BrH/c1-3-33-46(41-17-9-5-10-18-41,42-19-11-6-12-20-42)35-37-25-29-39(30-26-37)45-40-31-27-38(28-32-40)36-47(34-4-2,43-21-13-7-14-22-43)44-23-15-8-16-24-44;;/h5-32H,3-4,33-36H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | XPCGGOCMSKGMNS-UHFFFAOYSA-L |
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| XLogP | 4.64 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 812.61 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide?
The IUPAC name of [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide (CID 57342168) is [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide.
What is the SMILES notation for [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide?
The canonical SMILES for [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide is CCC[P+](Cc1ccc(Oc2ccc(C[P+](CCC)(c3ccccc3)c3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1.[Br-].[Br-].
What is the InChIKey of [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide?
The InChIKey is XPCGGOCMSKGMNS-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H46OP2.2BrH/c1-3-33-46(41-17-9-5-10-18-41,42-19-11-6-12-20-42)35-37-25-29-39(30-26-37)45-40-31-27-38(28-32-40)36-47(34-4-2,43-21-13-7-14-22-43)44-23-15-8-16-24-44;;/h5-32H,3-4,33-36H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide?
[4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide has a molecular weight of 812.61 g/mol, XLogP of 4.64, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[diphenyl(propyl)phosphaniumyl]methyl]phenoxy]phenyl]methyl-diphenyl-propylphosphanium dibromide is sourced from PubChem (CID 57342168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).