tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate

C53H52Cl6F12N8Ni2O4P2 — CID 139121207

IUPACtris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].ClCCl.ClCCl.ClCCl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C5H8O2.3CH2Cl2.2F6P.2Ni/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;3*2-1-3;2*1-7(2,3,4,5)6;;/h4*1-8H;2*3,6H,1-2H3;3*1H2;;;;/q;;;;;;;;;2*-1;2*+2/p-2/b;;;;2*4-3-;;;;;;;
InChIKeyCHFPGUCFPWYXFA-CFBHTBPSSA-L
MW1485.08 g/mol
LogP19.28
Rot. Bonds6

About tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate

tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate (PubChem CID 139121207) has the molecular formula C53H52Cl6F12N8Ni2O4P2 and a molecular weight of 1485.08 g/mol. Its IUPAC name is tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate.

Molecular Properties

Compound Nametris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate
PubChem CID139121207
Molecular FormulaC53H52Cl6F12N8Ni2O4P2
Molecular Weight1485.08 g/mol
Exact Mass1480.02
IUPAC Nametris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].ClCCl.ClCCl.ClCCl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C5H8O2.3CH2Cl2.2F6P.2Ni/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;3*2-1-3;2*1-7(2,3,4,5)6;;/h4*1-8H;2*3,6H,1-2H3;3*1H2;;;;/q;;;;;;;;;2*-1;2*+2/p-2/b;;;;2*4-3-;;;;;;;
InChIKeyCHFPGUCFPWYXFA-CFBHTBPSSA-L
XLogP19.28
TPSA183.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.08
LogP ≤ 519.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzene;bis(2,3-dipyridin-2-ylpyrazine);octakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);tetrakis(manganese(2+))
CID 139154706
hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
CID 139173571
3-(5-fluoro-2-pyridinyl)-2-methyl-6-(trifluoromethyl)-4H-pyridin-4-ide;3-(6-fluoro-2-pyridinyl)-2-methyl-6-(trifluoromethyl)-4H-pyridin-4-ide;4-(5-fluoro-2-pyridinyl)-6-methyl-2-(trifluoromethyl)-3H-pyridin-3-ide;4-(6-fluoro-2-pyridinyl)-6-methyl-2-(trifluoromethyl)-3H-pyridin-3-ide;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-pyridin-2-yl-2-(trifluoromethyl)-3H-pyridin-3-ide
CID 159854049
Blue dimer
CID 138376466
bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate
CID 139057412
mu-Oxalato-bis[bis(2,2'-bipyridine)manganese(II)] bis(perchlorate) 2,2'-bipyridine solvate
CID 139082033
Di-mu-acetato-kappa^4^O:O'-mu-oxido-kappa^2^O:O'-bis[cis-(2,2'-bipyridine-kappa^2^N,N')-trans-(pyridine-kappaN)ruthenium(III)] bis(hexafluoridophosphate)
CID 139085262
bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetrahexafluorophosphate
CID 139118214
Lambda-Tris(2,2'-bibpyridyl)ruthenium(II)Delta-Tris(2,2'-bibpyridyl)osmium(II) Tetra(hexafluorophosphate)
CID 139120379
Lambdaambda-Tris(2,2'-bibpyridyl)ruthenium(II) Deltaelta-Tris(2,2'-bibpyridyl)osmium(II) Tetra(hexafluorophosphate)
CID 139120380
Nickel(2+);tris(2-pyridin-2-ylpyridine);dihexafluorophosphate
CID 139146112
Octakis(2-pyridin-2-ylpyridine);bis(2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine);tetrakis(ruthenium(2+));octahexafluorophosphate
CID 139150861

Frequently Asked Questions

What is the IUPAC name of tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The IUPAC name of tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate (CID 139121207) is tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate.
What is the SMILES notation for tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The canonical SMILES for tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].ClCCl.ClCCl.ClCCl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The InChIKey is CHFPGUCFPWYXFA-CFBHTBPSSA-L. The full InChI is InChI=1S/4C10H8N2.2C5H8O2.3CH2Cl2.2F6P.2Ni/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;3*2-1-3;2*1-7(2,3,4,5)6;;/h4*1-8H;2*3,6H,1-2H3;3*1H2;;;;/q;;;;;;;;;2*-1;2*+2/p-2/b;;;;2*4-3-;;;;;;;.
What are the key properties of tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate has a molecular weight of 1485.08 g/mol, XLogP of 19.28, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dichloromethane);bis(nickel(2+));bis((Z)-4-oxopent-2-en-2-olate);tetrakis(2-pyridin-2-ylpyridine);dihexafluorophosphate is sourced from PubChem (CID 139121207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).