dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene

C28H28Cl2NiO2P2 — CID 88623036

IUPACdichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene
SMILESCl[Ni+2]Cl.[CH2-]CP(=O)(c1ccccc1)c1ccccc1.[CH2-]CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C14H14OP.2ClH.Ni/c2*1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14;;;/h2*3-12H,1-2H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyVBAJQXSXYOSACO-UHFFFAOYSA-L
MW588.08 g/mol
LogP7.05
Rot. Bonds6

About dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene

dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene (PubChem CID 88623036) has the molecular formula C28H28Cl2NiO2P2 and a molecular weight of 588.08 g/mol. Its IUPAC name is dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene.

Molecular Properties

Compound Namedichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene
PubChem CID88623036
Molecular FormulaC28H28Cl2NiO2P2
Molecular Weight588.08 g/mol
Exact Mass586.03
IUPAC Namedichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene
SMILESCl[Ni+2]Cl.[CH2-]CP(=O)(c1ccccc1)c1ccccc1.[CH2-]CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C14H14OP.2ClH.Ni/c2*1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14;;;/h2*3-12H,1-2H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyVBAJQXSXYOSACO-UHFFFAOYSA-L
XLogP7.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
1-chloro-4-(diphenylphosphorylmethyl)benzene
CID 14941259
[cyclohexylmethyl(phenyl)phosphoryl]benzene
CID 11120069
2,5-bis(diphenylphosphorylmethyl)-1H-pyrrole
CID 102311609
1,3-bis[ethyl(phenyl)phosphoryl]benzene
CID 59816903
[chloro(phenyl)phosphoryl]benzene;phosphoryl trichloride
CID 174876703
[(2-diethylphosphoryl-2-methylpropyl)-phenylphosphoryl]benzene
CID 1378145
1,1,3,3-tetrakis(diphenylphosphorylmethyl)urea
CID 164745970
1,3-bis(diphenylphosphorylmethyl)urea
CID 164746016
1-(diphenylphosphorylmethyl)-2,3,4,5,6-pentamethylbenzene
CID 2776719
diphenylphosphorylbenzene;terbium
CID 86595283
[chloro(2-chloroethyl)phosphoryl]benzene
CID 12524522

Frequently Asked Questions

What is the IUPAC name of dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene?
The IUPAC name of dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene (CID 88623036) is dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene.
What is the SMILES notation for dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene?
The canonical SMILES for dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene is Cl[Ni+2]Cl.[CH2-]CP(=O)(c1ccccc1)c1ccccc1.[CH2-]CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene?
The InChIKey is VBAJQXSXYOSACO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H14OP.2ClH.Ni/c2*1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14;;;/h2*3-12H,1-2H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene?
dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene has a molecular weight of 588.08 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloronickel(2+);[ethyl(phenyl)phosphoryl]benzene is sourced from PubChem (CID 88623036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).