dibromonickel;bis(tris(4-methylphenyl)phosphanium)

C42H44Br2NiP2+2 — CID 88807192

IUPACdibromonickel;bis(tris(4-methylphenyl)phosphanium)
SMILESBr[Ni]Br.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/2C21H21P.2BrH.Ni/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;;;/h2*4-15H,1-3H3;2*1H;/q;;;;+2
InChIKeyVGMKWZZESCIGIU-UHFFFAOYSA-N
MW829.26 g/mol
LogP9.89
Rot. Bonds6

About dibromonickel;bis(tris(4-methylphenyl)phosphanium)

dibromonickel;bis(tris(4-methylphenyl)phosphanium) (PubChem CID 88807192) has the molecular formula C42H44Br2NiP2+2 and a molecular weight of 829.26 g/mol. Its IUPAC name is dibromonickel;bis(tris(4-methylphenyl)phosphanium).

Molecular Properties

Compound Namedibromonickel;bis(tris(4-methylphenyl)phosphanium)
PubChem CID88807192
Molecular FormulaC42H44Br2NiP2+2
Molecular Weight829.26 g/mol
Exact Mass826.06
IUPAC Namedibromonickel;bis(tris(4-methylphenyl)phosphanium)
SMILESBr[Ni]Br.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/2C21H21P.2BrH.Ni/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;;;/h2*4-15H,1-3H3;2*1H;/q;;;;+2
InChIKeyVGMKWZZESCIGIU-UHFFFAOYSA-N
XLogP9.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.26
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibromonickel;bis(tris(4-methylphenyl)phosphanium)?
The IUPAC name of dibromonickel;bis(tris(4-methylphenyl)phosphanium) (CID 88807192) is dibromonickel;bis(tris(4-methylphenyl)phosphanium).
What is the SMILES notation for dibromonickel;bis(tris(4-methylphenyl)phosphanium)?
The canonical SMILES for dibromonickel;bis(tris(4-methylphenyl)phosphanium) is Br[Ni]Br.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of dibromonickel;bis(tris(4-methylphenyl)phosphanium)?
The InChIKey is VGMKWZZESCIGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21P.2BrH.Ni/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;;;/h2*4-15H,1-3H3;2*1H;/q;;;;+2.
What are the key properties of dibromonickel;bis(tris(4-methylphenyl)phosphanium)?
dibromonickel;bis(tris(4-methylphenyl)phosphanium) has a molecular weight of 829.26 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibromonickel;bis(tris(4-methylphenyl)phosphanium) is sourced from PubChem (CID 88807192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).