About dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride
dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride (PubChem CID 172894343) has the molecular formula C39H50ClO2PPd-4
and a molecular weight of 723.67 g/mol. Its IUPAC name is dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride.
Molecular Properties
| Compound Name | dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride |
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| PubChem CID | 172894343 |
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| Molecular Formula | C39H50ClO2PPd-4 |
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| Molecular Weight | 723.67 g/mol |
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| Exact Mass | 722.23 |
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| IUPAC Name | dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride |
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| SMILES | CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Cl-].[H]/[C-]=[C-]/[CH-]c1ccccc1.[Pd] |
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| InChI | InChI=1S/C30H43O2P.C9H7.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;1-2-6-9-7-4-3-5-8-9;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1,3-8H;1H;/q;-3;;/p-1 |
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| InChIKey | SDUUUWUSKYUWHE-UHFFFAOYSA-M |
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| XLogP | 7.73 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 723.67 |
| LogP ≤ 5 | 7.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride?
The IUPAC name of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride (CID 172894343) is dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride.
What is the SMILES notation for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride?
The canonical SMILES for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride is CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Cl-].[H]/[C-]=[C-]/[CH-]c1ccccc1.[Pd].
What is the InChIKey of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride?
The InChIKey is SDUUUWUSKYUWHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H43O2P.C9H7.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;1-2-6-9-7-4-3-5-8-9;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1,3-8H;1H;/q;-3;;/p-1.
What are the key properties of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride?
dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride has a molecular weight of 723.67 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;palladium;prop-2-enylbenzene;chloride is sourced from PubChem (CID 172894343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).