dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)

C12H7Cl2F6NiP — CID 87791962

IUPACdichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)
SMILESCl[Ni+2]Cl.Fc1[c-]ccc(F)c1F.Fc1[c-]ccc(F)c1F.P
InChIInChI=1S/2C6H2F3.2ClH.Ni.H3P/c2*7-4-2-1-3-5(8)6(4)9;;;;/h2*1-2H;2*1H;;1H3/q2*-1;;;+4;/p-2
InChIKeyDXJLKNSCQSYTHH-UHFFFAOYSA-L
MW425.75 g/mol
LogP5.24
Rot. Bonds

About dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)

dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide) (PubChem CID 87791962) has the molecular formula C12H7Cl2F6NiP and a molecular weight of 425.75 g/mol. Its IUPAC name is dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide).

Molecular Properties

Compound Namedichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)
PubChem CID87791962
Molecular FormulaC12H7Cl2F6NiP
Molecular Weight425.75 g/mol
Exact Mass423.89
IUPAC Namedichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)
SMILESCl[Ni+2]Cl.Fc1[c-]ccc(F)c1F.Fc1[c-]ccc(F)c1F.P
InChIInChI=1S/2C6H2F3.2ClH.Ni.H3P/c2*7-4-2-1-3-5(8)6(4)9;;;;/h2*1-2H;2*1H;;1H3/q2*-1;;;+4;/p-2
InChIKeyDXJLKNSCQSYTHH-UHFFFAOYSA-L
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)?
The IUPAC name of dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide) (CID 87791962) is dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide).
What is the SMILES notation for dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)?
The canonical SMILES for dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide) is Cl[Ni+2]Cl.Fc1[c-]ccc(F)c1F.Fc1[c-]ccc(F)c1F.P.
What is the InChIKey of dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)?
The InChIKey is DXJLKNSCQSYTHH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H2F3.2ClH.Ni.H3P/c2*7-4-2-1-3-5(8)6(4)9;;;;/h2*1-2H;2*1H;;1H3/q2*-1;;;+4;/p-2.
What are the key properties of dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)?
dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide) has a molecular weight of 425.75 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide) is sourced from PubChem (CID 87791962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).