About 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene
1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene (PubChem CID 11513275) has the molecular formula C42H34Cl2O4P2
and a molecular weight of 735.58 g/mol. Its IUPAC name is 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene.
Molecular Properties
| Compound Name | 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene |
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| PubChem CID | 11513275 |
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| Molecular Formula | C42H34Cl2O4P2 |
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| Molecular Weight | 735.58 g/mol |
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| Exact Mass | 734.13 |
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| IUPAC Name | 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene |
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| SMILES | C=CCOc1c(Cl)ccc(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(P(=O)(c2ccccc2)c2ccccc2)ccc(Cl)c1OCC=C |
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| InChI | InChI=1S/C42H34Cl2O4P2/c1-3-29-47-41-35(43)25-27-37(49(45,31-17-9-5-10-18-31)32-19-11-6-12-20-32)39(41)40-38(28-26-36(44)42(40)48-30-4-2)50(46,33-21-13-7-14-22-33)34-23-15-8-16-24-34/h3-28H,1-2,29-30H2 |
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| InChIKey | IZHGIMAVJWYBLX-UHFFFAOYSA-N |
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| XLogP | 9.07 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 735.58 |
| LogP ≤ 5 | 9.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene?
The IUPAC name of 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene (CID 11513275) is 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene?
The canonical SMILES for 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene is C=CCOc1c(Cl)ccc(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(P(=O)(c2ccccc2)c2ccccc2)ccc(Cl)c1OCC=C.
What is the InChIKey of 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene?
The InChIKey is IZHGIMAVJWYBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2O4P2/c1-3-29-47-41-35(43)25-27-37(49(45,31-17-9-5-10-18-31)32-19-11-6-12-20-32)39(41)40-38(28-26-36(44)42(40)48-30-4-2)50(46,33-21-13-7-14-22-33)34-23-15-8-16-24-34/h3-28H,1-2,29-30H2.
What are the key properties of 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene?
1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene has a molecular weight of 735.58 g/mol, XLogP of 9.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene is sourced from PubChem (CID 11513275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).