About [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
[5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (PubChem CID 4049659) has the molecular formula C27H42N6O4P2S
and a molecular weight of 608.69 g/mol. Its IUPAC name is [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.
Molecular Properties
| Compound Name | [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane |
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| PubChem CID | 4049659 |
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| Molecular Formula | C27H42N6O4P2S |
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| Molecular Weight | 608.69 g/mol |
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| Exact Mass | 608.25 |
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| IUPAC Name | [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane |
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| SMILES | Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=Nc1ccccc1)(N1CCOCC1)N1CCOCC1 |
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| InChI | InChI=1S/C27H42N6O4P2S/c1-29-24-26(39(40,32-11-19-36-20-12-32)33-13-21-37-22-14-33)23-27(29)38(30-7-15-34-16-8-30,31-9-17-35-18-10-31)28-25-5-3-2-4-6-25/h2-6,23-24H,7-22H2,1H3 |
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| InChIKey | HMDGPQPTKJHNJY-UHFFFAOYSA-N |
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| XLogP | 2.28 |
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| TPSA | 67.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 608.69 |
| LogP ≤ 5 | 2.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The IUPAC name of [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane (CID 4049659) is [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=Nc1ccccc1)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
The InChIKey is HMDGPQPTKJHNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O4P2S/c1-29-24-26(39(40,32-11-19-36-20-12-32)33-13-21-37-22-14-33)23-27(29)38(30-7-15-34-16-8-30,31-9-17-35-18-10-31)28-25-5-3-2-4-6-25/h2-6,23-24H,7-22H2,1H3.
What are the key properties of [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane?
[5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane has a molecular weight of 608.69 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[dimorpholin-4-yl(phenylimino)-λ5-phosphanyl]-1-methylpyrrol-3-yl]-dimorpholin-4-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 4049659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).