tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate

C78H84N12Ni3O39 — CID 139129623

IUPACtris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/3C12H10N2.6C7H5NO4.3Ni.15H2O/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;;;;;;;;;;;;;/h3*1-10H;6*1-3H,(H,9,10)(H,11,12);;;;15*1H2/q;;;;;;;;;3*+2;;;;;;;;;;;;;;;/p-6/b3*2-1+;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBOMINLPCOADSPL-CLSRWCRESA-H
MW1989.65 g/mol
LogP-21.07
Rot. Bonds18

About tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate

tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate (PubChem CID 139129623) has the molecular formula C78H84N12Ni3O39 and a molecular weight of 1989.65 g/mol. Its IUPAC name is tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate.

Molecular Properties

Compound Nametris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate
PubChem CID139129623
Molecular FormulaC78H84N12Ni3O39
Molecular Weight1989.65 g/mol
Exact Mass1986.30
IUPAC Nametris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/3C12H10N2.6C7H5NO4.3Ni.15H2O/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;;;;;;;;;;;;;/h3*1-10H;6*1-3H,(H,9,10)(H,11,12);;;;15*1H2/q;;;;;;;;;3*+2;;;;;;;;;;;;;;;/p-6/b3*2-1+;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBOMINLPCOADSPL-CLSRWCRESA-H
XLogP-21.07
TPSA1116.24 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001989.65
LogP ≤ 5-21.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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Related Compounds

methanol;bis(6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 139140582
Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
2-(2,4-difluorobenzene-6-id-1-yl)-4-fluoropyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-[2,4-difluoro-3-[3-methyl-5-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine;2-(1,2-dihydropyrrol-2-id-3-yl)pyridine;2-(1,3-dihydropyrrol-3-id-4-yl)pyridine;4-fluoro-2-(4H-pyridin-4-id-3-yl)pyridine;decakis(iridium);2-methyl-6-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid;2-pyridin-2-yl-3H-pyridin-3-ide;4-pyridin-2-yl-3H-pyridin-3-ide;2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 157749869
[(Z)-3-[(2,4-difluorobenzene-6-id-1-yl)amino]prop-2-enylidene]azanide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;tetrakis(iridium);iridium(3+);bis(pyridine-2-carboxylic acid);[C-pyridin-2-yl-N-(2,2,2-trifluoroethanimidoyl)carbonimidoyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-pyridin-2-ylbut-1-enyl]azanide
CID 158026074
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
CID 161077646
Ru(II)(bda)(pic)2
CID 56835790
Ru2-bda-N2
CID 138455538
2-(2-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato-kappa^2^O^2^,O^6^)iron(III) trihydrate
CID 139068726
Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
CID 139073635
Tris(1,10-phenanthrolinium) tris(pyridine-2,6-dicarboxylato)yttriumate dimethyl sulfoxide pentahydrate
CID 139073793
Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
CID 139073794
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)chromium(III) tetrahydrate
CID 139074502

Frequently Asked Questions

What is the IUPAC name of tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate?
The IUPAC name of tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate (CID 139129623) is tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate.
What is the SMILES notation for tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate?
The canonical SMILES for tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].[Ni+2].[Ni+2].
What is the InChIKey of tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate?
The InChIKey is BOMINLPCOADSPL-CLSRWCRESA-H. The full InChI is InChI=1S/3C12H10N2.6C7H5NO4.3Ni.15H2O/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;;;;;;;;;;;;;/h3*1-10H;6*1-3H,(H,9,10)(H,11,12);;;;15*1H2/q;;;;;;;;;3*+2;;;;;;;;;;;;;;;/p-6/b3*2-1+;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate?
tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate has a molecular weight of 1989.65 g/mol, XLogP of -21.07, 18 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tris(nickel(2+));hexakis(pyridine-2,6-dicarboxylate);tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);pentadecahydrate is sourced from PubChem (CID 139129623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).