dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate

C25H32Cl2F6IrN3O3P-4 — CID 139124174

IUPACdichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate
SMILESCC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.ClCCl.F[P-](F)(F)(F)(F)F.[Ir]
InChIInChI=1S/3C8H10NO.CH2Cl2.F6P.Ir/c3*1-8(2,10)7-5-3-4-6-9-7;2-1-3;1-7(2,3,4,5)6;/h3*3-6H,1-2H3;1H2;;/q3*-1;;-1;
InChIKeyLXCPRFQFSPYDFK-UHFFFAOYSA-N
MW830.63 g/mol
LogP6.83
Rot. Bonds3

About dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate

dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate (PubChem CID 139124174) has the molecular formula C25H32Cl2F6IrN3O3P-4 and a molecular weight of 830.63 g/mol. Its IUPAC name is dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate.

Molecular Properties

Compound Namedichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate
PubChem CID139124174
Molecular FormulaC25H32Cl2F6IrN3O3P-4
Molecular Weight830.63 g/mol
Exact Mass830.11
IUPAC Namedichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate
SMILESCC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.ClCCl.F[P-](F)(F)(F)(F)F.[Ir]
InChIInChI=1S/3C8H10NO.CH2Cl2.F6P.Ir/c3*1-8(2,10)7-5-3-4-6-9-7;2-1-3;1-7(2,3,4,5)6;/h3*3-6H,1-2H3;1H2;;/q3*-1;;-1;
InChIKeyLXCPRFQFSPYDFK-UHFFFAOYSA-N
XLogP6.83
TPSA107.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.63
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate?
The IUPAC name of dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate (CID 139124174) is dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate.
What is the SMILES notation for dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate?
The canonical SMILES for dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate is CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.CC(C)([O-])c1ccccn1.ClCCl.F[P-](F)(F)(F)(F)F.[Ir].
What is the InChIKey of dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate?
The InChIKey is LXCPRFQFSPYDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H10NO.CH2Cl2.F6P.Ir/c3*1-8(2,10)7-5-3-4-6-9-7;2-1-3;1-7(2,3,4,5)6;/h3*3-6H,1-2H3;1H2;;/q3*-1;;-1;.
What are the key properties of dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate?
dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate has a molecular weight of 830.63 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;iridium;tris(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate is sourced from PubChem (CID 139124174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).