dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate

C42H48Cu2F12N6O6P2 — CID 139067528

IUPACdicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].CO.CO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].c1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1.c1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/2C18H17N3.2C2H4O2.2CH4O.2Cu.2F6P/c2*1-2-10-18(11-3-1)21(14-16-8-4-6-12-19-16)15-17-9-5-7-13-20-17;2*1-2(3)4;2*1-2;;;2*1-7(2,3,4,5)6/h2*1-13H,14-15H2;2*1H3,(H,3,4);2*2H,1H3;;;;/q;;;;;;2*+2;2*-1/p-2
InChIKeyIQUOQGJHBACTNF-UHFFFAOYSA-L
MW1149.90 g/mol
LogP10.86
Rot. Bonds10

About dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate

dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate (PubChem CID 139067528) has the molecular formula C42H48Cu2F12N6O6P2 and a molecular weight of 1149.90 g/mol. Its IUPAC name is dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate.

Molecular Properties

Compound Namedicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate
PubChem CID139067528
Molecular FormulaC42H48Cu2F12N6O6P2
Molecular Weight1149.90 g/mol
Exact Mass1148.15
IUPAC Namedicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].CO.CO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].c1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1.c1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/2C18H17N3.2C2H4O2.2CH4O.2Cu.2F6P/c2*1-2-10-18(11-3-1)21(14-16-8-4-6-12-19-16)15-17-9-5-7-13-20-17;2*1-2(3)4;2*1-2;;;2*1-7(2,3,4,5)6/h2*1-13H,14-15H2;2*1H3,(H,3,4);2*2H,1H3;;;;/q;;;;;;2*+2;2*-1/p-2
InChIKeyIQUOQGJHBACTNF-UHFFFAOYSA-L
XLogP10.86
TPSA178.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.90
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[Mn2III,IV(O)2(terpy)2(CF3CO2)2](ClO4).CH3CN
CID 139132892
bis(iron(4+));oxygen(2-);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);acetate;dihydrate
CID 168337876
Cu-tpbn
CID 139048259
bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate
CID 139057412
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
dicopper;bis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-2-pyridin-2-ylethanamine);methanol;methanolate;diperchlorate
CID 139130917
dicopper;3,6-dioxocyclohexa-1,4-diene-1,4-diolate;methanol;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate
CID 139140081
dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate
CID 139154543
Dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate
CID 139154545
ZINC;bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
CID 139167524
Bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate
CID 139167526

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate?
The IUPAC name of dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate (CID 139067528) is dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate.
What is the SMILES notation for dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate?
The canonical SMILES for dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate is CC(=O)[O-].CC(=O)[O-].CO.CO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].c1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1.c1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate?
The InChIKey is IQUOQGJHBACTNF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H17N3.2C2H4O2.2CH4O.2Cu.2F6P/c2*1-2-10-18(11-3-1)21(14-16-8-4-6-12-19-16)15-17-9-5-7-13-20-17;2*1-2(3)4;2*1-2;;;2*1-7(2,3,4,5)6/h2*1-13H,14-15H2;2*1H3,(H,3,4);2*2H,1H3;;;;/q;;;;;;2*+2;2*-1/p-2.
What are the key properties of dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate?
dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate has a molecular weight of 1149.90 g/mol, XLogP of 10.86, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(N,N-bis(pyridin-2-ylmethyl)aniline);methanol;diacetate;dihexafluorophosphate is sourced from PubChem (CID 139067528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).