About [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane
[3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane (PubChem CID 91293294) has the molecular formula C69H64O3P4
and a molecular weight of 1065.16 g/mol. Its IUPAC name is [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane.
Molecular Properties
| Compound Name | [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane |
|---|
| PubChem CID | 91293294 |
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| Molecular Formula | C69H64O3P4 |
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| Molecular Weight | 1065.16 g/mol |
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| Exact Mass | 1064.38 |
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| IUPAC Name | [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane |
|---|
| SMILES | Cc1ccc(P(c2ccc(C)cc2)c2cc(Cc3cc(P(=O)(c4ccc(C)cc4)c4ccc(C)cc4)cc(P(=O)(c4ccc(C)cc4)c4ccc(C)cc4)c3)cc(P(=O)(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1 |
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| InChI | InChI=1S/C69H64O3P4/c1-48-9-25-58(26-10-48)73(59-27-11-49(2)12-28-59)60-42-56(43-67(46-60)74(70,61-29-13-50(3)14-30-61)62-31-15-51(4)16-32-62)41-57-44-68(75(71,63-33-17-52(5)18-34-63)64-35-19-53(6)20-36-64)47-69(45-57)76(72,65-37-21-54(7)22-38-65)66-39-23-55(8)24-40-66/h9-40,42-47H,41H2,1-8H3 |
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| InChIKey | LLRZMZFYGMZEEU-UHFFFAOYSA-N |
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| XLogP | 12.42 |
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| TPSA | 51.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 76 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1065.16 |
| LogP ≤ 5 | 12.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane?
The IUPAC name of [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane (CID 91293294) is [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane.
What is the SMILES notation for [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane?
The canonical SMILES for [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane is Cc1ccc(P(c2ccc(C)cc2)c2cc(Cc3cc(P(=O)(c4ccc(C)cc4)c4ccc(C)cc4)cc(P(=O)(c4ccc(C)cc4)c4ccc(C)cc4)c3)cc(P(=O)(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane?
The InChIKey is LLRZMZFYGMZEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H64O3P4/c1-48-9-25-58(26-10-48)73(59-27-11-49(2)12-28-59)60-42-56(43-67(46-60)74(70,61-29-13-50(3)14-30-61)62-31-15-51(4)16-32-62)41-57-44-68(75(71,63-33-17-52(5)18-34-63)64-35-19-53(6)20-36-64)47-69(45-57)76(72,65-37-21-54(7)22-38-65)66-39-23-55(8)24-40-66/h9-40,42-47H,41H2,1-8H3.
What are the key properties of [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane?
[3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane has a molecular weight of 1065.16 g/mol, XLogP of 12.42, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane is sourced from PubChem (CID 91293294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).