About 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 15409186) has the molecular formula C42H61N2O5PS2
and a molecular weight of 769.07 g/mol. Its IUPAC name is 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
Molecular Properties
| Compound Name | 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile |
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| PubChem CID | 15409186 |
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| Molecular Formula | C42H61N2O5PS2 |
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| Molecular Weight | 769.07 g/mol |
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| Exact Mass | 768.38 |
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| IUPAC Name | 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile |
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| SMILES | COc1ccc(C(OCCCCCCSSCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 |
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| InChI | InChI=1S/C42H61N2O5PS2/c1-35(2)44(36(3)4)50(49-32-18-29-43)48-31-15-8-10-17-34-52-51-33-16-9-7-14-30-47-42(37-19-12-11-13-20-37,38-21-25-40(45-5)26-22-38)39-23-27-41(46-6)28-24-39/h11-13,19-28,35-36H,7-10,14-18,30-34H2,1-6H3 |
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| InChIKey | VEONRKLBSGQZRU-UHFFFAOYSA-N |
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| XLogP | 11.81 |
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| TPSA | 73.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 769.07 |
| LogP ≤ 5 | 11.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 15409186) is 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OCCCCCCSSCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is VEONRKLBSGQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N2O5PS2/c1-35(2)44(36(3)4)50(49-32-18-29-43)48-31-15-8-10-17-34-52-51-33-16-9-7-14-30-47-42(37-19-12-11-13-20-37,38-21-25-40(45-5)26-22-38)39-23-27-41(46-6)28-24-39/h11-13,19-28,35-36H,7-10,14-18,30-34H2,1-6H3.
What are the key properties of 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 769.07 g/mol, XLogP of 11.81, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexyldisulfanyl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 15409186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).