ethenylbenzene;nickel;bis(triphenylphosphanium)

C44H39NiP2+ — CID 87860169

IUPACethenylbenzene;nickel;bis(triphenylphosphanium)
SMILES[H]/[C-]=C\c1ccccc1.[Ni].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H7.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;/h2*1-15H;1-7H;/q;;-1;/p+2
InChIKeyRIVNHMHRETUAMI-UHFFFAOYSA-P
MW688.44 g/mol
LogP8.48
Rot. Bonds7

About ethenylbenzene;nickel;bis(triphenylphosphanium)

ethenylbenzene;nickel;bis(triphenylphosphanium) (PubChem CID 87860169) has the molecular formula C44H39NiP2+ and a molecular weight of 688.44 g/mol. Its IUPAC name is ethenylbenzene;nickel;bis(triphenylphosphanium).

Molecular Properties

Compound Nameethenylbenzene;nickel;bis(triphenylphosphanium)
PubChem CID87860169
Molecular FormulaC44H39NiP2+
Molecular Weight688.44 g/mol
Exact Mass687.19
IUPAC Nameethenylbenzene;nickel;bis(triphenylphosphanium)
SMILES[H]/[C-]=C\c1ccccc1.[Ni].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H7.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;/h2*1-15H;1-7H;/q;;-1;/p+2
InChIKeyRIVNHMHRETUAMI-UHFFFAOYSA-P
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.44
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenylbenzene;nickel;bis(triphenylphosphanium)?
The IUPAC name of ethenylbenzene;nickel;bis(triphenylphosphanium) (CID 87860169) is ethenylbenzene;nickel;bis(triphenylphosphanium).
What is the SMILES notation for ethenylbenzene;nickel;bis(triphenylphosphanium)?
The canonical SMILES for ethenylbenzene;nickel;bis(triphenylphosphanium) is [H]/[C-]=C\c1ccccc1.[Ni].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethenylbenzene;nickel;bis(triphenylphosphanium)?
The InChIKey is RIVNHMHRETUAMI-UHFFFAOYSA-P. The full InChI is InChI=1S/2C18H15P.C8H7.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;/h2*1-15H;1-7H;/q;;-1;/p+2.
What are the key properties of ethenylbenzene;nickel;bis(triphenylphosphanium)?
ethenylbenzene;nickel;bis(triphenylphosphanium) has a molecular weight of 688.44 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethenylbenzene;nickel;bis(triphenylphosphanium) is sourced from PubChem (CID 87860169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).