diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)

C26H28Br3N2NiP — CID 11542127

IUPACdiphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)
SMILESBr[Ni-](Br)Br.Cc1cc(C)c(-n2cc[n+](CCP(c3ccccc3)c3ccccc3)c2)c(C)c1
InChIInChI=1S/C26H28N2P.3BrH.Ni/c1-21-18-22(2)26(23(3)19-21)28-15-14-27(20-28)16-17-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25;;;;/h4-15,18-20H,16-17H2,1-3H3;3*1H;/q+1;;;;+2/p-3
InChIKeyZHTOJYZXJXZRTF-UHFFFAOYSA-K
MW697.90 g/mol
LogP7.36
Rot. Bonds6

About diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)

diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-) (PubChem CID 11542127) has the molecular formula C26H28Br3N2NiP and a molecular weight of 697.90 g/mol. Its IUPAC name is diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-).

Molecular Properties

Compound Namediphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)
PubChem CID11542127
Molecular FormulaC26H28Br3N2NiP
Molecular Weight697.90 g/mol
Exact Mass693.89
IUPAC Namediphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)
SMILESBr[Ni-](Br)Br.Cc1cc(C)c(-n2cc[n+](CCP(c3ccccc3)c3ccccc3)c2)c(C)c1
InChIInChI=1S/C26H28N2P.3BrH.Ni/c1-21-18-22(2)26(23(3)19-21)28-15-14-27(20-28)16-17-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25;;;;/h4-15,18-20H,16-17H2,1-3H3;3*1H;/q+1;;;;+2/p-3
InChIKeyZHTOJYZXJXZRTF-UHFFFAOYSA-K
XLogP7.36
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)?
The IUPAC name of diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-) (CID 11542127) is diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-).
What is the SMILES notation for diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)?
The canonical SMILES for diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-) is Br[Ni-](Br)Br.Cc1cc(C)c(-n2cc[n+](CCP(c3ccccc3)c3ccccc3)c2)c(C)c1.
What is the InChIKey of diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)?
The InChIKey is ZHTOJYZXJXZRTF-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H28N2P.3BrH.Ni/c1-21-18-22(2)26(23(3)19-21)28-15-14-27(20-28)16-17-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25;;;;/h4-15,18-20H,16-17H2,1-3H3;3*1H;/q+1;;;;+2/p-3.
What are the key properties of diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-)?
diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-) has a molecular weight of 697.90 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane;tribromonickel(1-) is sourced from PubChem (CID 11542127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).