About [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane
[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane (PubChem CID 15953534) has the molecular formula C44H38N8O4P4
and a molecular weight of 866.74 g/mol. Its IUPAC name is [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane.
Molecular Properties
| Compound Name | [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane |
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| PubChem CID | 15953534 |
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| Molecular Formula | C44H38N8O4P4 |
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| Molecular Weight | 866.74 g/mol |
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| Exact Mass | 866.20 |
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| IUPAC Name | [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane |
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| SMILES | c1cc(OP(n2cccc2)n2cccc2)c(-c2c(OP(n3cccc3)n3cccc3)cccc2OP(n2cccc2)n2cccc2)c(OP(n2cccc2)n2cccc2)c1 |
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| InChI | InChI=1S/C44H38N8O4P4/c1-2-24-45(23-1)57(46-25-3-4-26-46)53-39-19-17-20-40(54-58(47-27-5-6-28-47)48-29-7-8-30-48)43(39)44-41(55-59(49-31-9-10-32-49)50-33-11-12-34-50)21-18-22-42(44)56-60(51-35-13-14-36-51)52-37-15-16-38-52/h1-38H |
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| InChIKey | RVULQYIAMAGMJT-UHFFFAOYSA-N |
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| XLogP | 12.57 |
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| TPSA | 76.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 866.74 |
| LogP ≤ 5 | 12.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane?
The IUPAC name of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane (CID 15953534) is [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane.
What is the SMILES notation for [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane?
The canonical SMILES for [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane is c1cc(OP(n2cccc2)n2cccc2)c(-c2c(OP(n3cccc3)n3cccc3)cccc2OP(n2cccc2)n2cccc2)c(OP(n2cccc2)n2cccc2)c1.
What is the InChIKey of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane?
The InChIKey is RVULQYIAMAGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N8O4P4/c1-2-24-45(23-1)57(46-25-3-4-26-46)53-39-19-17-20-40(54-58(47-27-5-6-28-47)48-29-7-8-30-48)43(39)44-41(55-59(49-31-9-10-32-49)50-33-11-12-34-50)21-18-22-42(44)56-60(51-35-13-14-36-51)52-37-15-16-38-52/h1-38H.
What are the key properties of [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane?
[2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane has a molecular weight of 866.74 g/mol, XLogP of 12.57, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-bis[di(pyrrol-1-yl)phosphanyloxy]phenyl]-3-di(pyrrol-1-yl)phosphanyloxyphenoxy]-di(pyrrol-1-yl)phosphane is sourced from PubChem (CID 15953534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).