dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate

C26H24Cu2N4O12 — CID 139081324

IUPACdicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate
SMILESC(=C/c1ccncc1)\c1ccncc1.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2]
InChIInChI=1S/C12H10N2.2C7H5NO4.2Cu.4H2O/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-10H;2*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;2*+2;;;;/p-4/b2-1+;;;;;;;;
InChIKeyMYBGQGSXMFLUQW-SRTAMGJPSA-J
MW711.59 g/mol
LogP-5.04
Rot. Bonds6

About dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate

dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate (PubChem CID 139081324) has the molecular formula C26H24Cu2N4O12 and a molecular weight of 711.59 g/mol. Its IUPAC name is dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate.

Molecular Properties

Compound Namedicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate
PubChem CID139081324
Molecular FormulaC26H24Cu2N4O12
Molecular Weight711.59 g/mol
Exact Mass710.00
IUPAC Namedicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate
SMILESC(=C/c1ccncc1)\c1ccncc1.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2]
InChIInChI=1S/C12H10N2.2C7H5NO4.2Cu.4H2O/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-10H;2*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;2*+2;;;;/p-4/b2-1+;;;;;;;;
InChIKeyMYBGQGSXMFLUQW-SRTAMGJPSA-J
XLogP-5.04
TPSA338.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.59
LogP ≤ 5-5.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

Chromium tripicolinate
CID 56840998
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
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 159992137
Ru(II)(bda)(isoq)2
CID 56835789
Ru(II)(bda)(pic)2
CID 56835790
Ru(II)(bda)(isoq)2NH3
CID 138455537
Ru2-bda-N2
CID 138455538
[Ru(III)(bda)(pic)2][PF6]
CID 138455539
Ru(II)(bda)(pic)2NH3
CID 138455540
[Ru(III)(bda)(pic)2NH3][PF6]
CID 138455541
Tris(5-butylpyridine-2-carboxylate);iron(3+)
CID 139058692

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate?
The IUPAC name of dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate (CID 139081324) is dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate.
What is the SMILES notation for dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate?
The canonical SMILES for dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate is C(=C/c1ccncc1)\c1ccncc1.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate?
The InChIKey is MYBGQGSXMFLUQW-SRTAMGJPSA-J. The full InChI is InChI=1S/C12H10N2.2C7H5NO4.2Cu.4H2O/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;/h1-10H;2*1-3H,(H,9,10)(H,11,12);;;4*1H2/q;;;2*+2;;;;/p-4/b2-1+;;;;;;;;.
What are the key properties of dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate?
dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate has a molecular weight of 711.59 g/mol, XLogP of -5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tetrahydrate is sourced from PubChem (CID 139081324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).