nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)

C48H48NiP2 — CID 134992384

IUPACnickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)
SMILESCC(C)(C)C#CC#CC(C)(C)C.[Ni].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C12H18.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-7-8-10-12(4,5)6;/h2*1-15H;1-6H3;
InChIKeyRDOVNWNSEWSWMV-UHFFFAOYSA-N
MW745.55 g/mol
LogP9.97
Rot. Bonds6

About nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)

nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane) (PubChem CID 134992384) has the molecular formula C48H48NiP2 and a molecular weight of 745.55 g/mol. Its IUPAC name is nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane).

Molecular Properties

Compound Namenickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)
PubChem CID134992384
Molecular FormulaC48H48NiP2
Molecular Weight745.55 g/mol
Exact Mass744.26
IUPAC Namenickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)
SMILESCC(C)(C)C#CC#CC(C)(C)C.[Ni].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C12H18.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-7-8-10-12(4,5)6;/h2*1-15H;1-6H3;
InChIKeyRDOVNWNSEWSWMV-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.55
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane;triphenylphosphane
CID 143924519
nickel;tetrakis(triphenylphosphane)
CID 161328494
ethane;triphenylphosphane
CID 90942156
triphenylphosphane
CID 139056248
platinum;triphenylphosphane
CID 159264630
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409
triphenylphosphane;yttrium
CID 139917776
copper monohydride;hexakis(triphenylphosphane)
CID 134992255
silane;triphenylphosphane
CID 161037280
plutonium;triphenylphosphane
CID 161300359
tris(triphenylphosphane);hydrobromide
CID 172722268
palladium;bis(triphenylphosphane)
CID 10122028

Frequently Asked Questions

What is the IUPAC name of nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)?
The IUPAC name of nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane) (CID 134992384) is nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane).
What is the SMILES notation for nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)?
The canonical SMILES for nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane) is CC(C)(C)C#CC#CC(C)(C)C.[Ni].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)?
The InChIKey is RDOVNWNSEWSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C12H18.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-7-8-10-12(4,5)6;/h2*1-15H;1-6H3;.
What are the key properties of nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane)?
nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane) has a molecular weight of 745.55 g/mol, XLogP of 9.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;2,2,7,7-tetramethylocta-3,5-diyne;bis(triphenylphosphane) is sourced from PubChem (CID 134992384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).