dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate

C48H64Cu2N8O20 — CID 139077703

IUPACdicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])CCC(=O)[O-].O=C([O-])CCC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C4H6O4.2Cu.12H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*5-3(6)1-2-4(7)8;;;;;;;;;;;;;;/h4*1-8H;2*1-2H2,(H,5,6)(H,7,8);;;12*1H2/q;;;;;;2*+2;;;;;;;;;;;;/p-4
InChIKeyXXUKBZGMBJMMFD-UHFFFAOYSA-J
MW1200.17 g/mol
LogP-6.79
Rot. Bonds10

About dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate

dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate (PubChem CID 139077703) has the molecular formula C48H64Cu2N8O20 and a molecular weight of 1200.17 g/mol. Its IUPAC name is dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate.

Molecular Properties

Compound Namedicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate
PubChem CID139077703
Molecular FormulaC48H64Cu2N8O20
Molecular Weight1200.17 g/mol
Exact Mass1198.28
IUPAC Namedicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])CCC(=O)[O-].O=C([O-])CCC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C4H6O4.2Cu.12H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*5-3(6)1-2-4(7)8;;;;;;;;;;;;;;/h4*1-8H;2*1-2H2,(H,5,6)(H,7,8);;;12*1H2/q;;;;;;2*+2;;;;;;;;;;;;/p-4
InChIKeyXXUKBZGMBJMMFD-UHFFFAOYSA-J
XLogP-6.79
TPSA641.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.17
LogP ≤ 5-6.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

Tris(2,2a(2)-bipyridyl)dichlororuthenium(II) hexahydrate
CID 165340051
Tris(2,2'-bipyridyl-N,N')iron(II) diperchlorate
CID 139057872
Tris(2,2'-bipyridine)diperchloratoruthenium
CID 139144531
Blue dimer
CID 138376466
Copper;bis(cyclopentane-1,2,3,4,5-pentone);bis(2,6-dipyridin-2-ylpyridine);pentahydrate
CID 139053544
ZINC;tris(2-pyridin-2-ylpyridine);diperchlorate
CID 139054418
Ruthenium(II)-tris(bipyridine)-sodium(I)-tris(mu-oxalato)ruthenate(III)
CID 139056696
Ruthenium(II)-tris(bipyridine)-sodium(I)-tris(mu-oxalato)rhodate(III)
CID 139056697
mu-oxo-bis[bis(2,2'-bipyridine-kappa^2^N,N')(sulfato-kappaO)iron(III)] undecahydrate
CID 139059937
mu-oxo-bis[bis(2,2'-bipyridine-kappa^2^N,N')(sulfato-kappaO)iron(III)] pentadecahydrate
CID 139059938
Bis(2,2'-bipyridine-kappa^2^N,N')(oxalato-kappa^2^O^1^,O^2^)nickel(II) pentahydrate
CID 139061820
Tris(2,2'-bipyridine)nickel(II) bis(perchlorate)
CID 139065764

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate?
The IUPAC name of dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate (CID 139077703) is dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate.
What is the SMILES notation for dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate?
The canonical SMILES for dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])CCC(=O)[O-].O=C([O-])CCC(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate?
The InChIKey is XXUKBZGMBJMMFD-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H8N2.2C4H6O4.2Cu.12H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*5-3(6)1-2-4(7)8;;;;;;;;;;;;;;/h4*1-8H;2*1-2H2,(H,5,6)(H,7,8);;;12*1H2/q;;;;;;2*+2;;;;;;;;;;;;/p-4.
What are the key properties of dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate?
dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate has a molecular weight of 1200.17 g/mol, XLogP of -6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(butanedioate);tetrakis(2-pyridin-2-ylpyridine);dodecahydrate is sourced from PubChem (CID 139077703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).