dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate

C38H48Cu2N6O21 — CID 139199726

IUPACdicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate
SMILESCOc1ccc(C(=O)[O-])nc1-c1nc(C(=O)[O-])ccc1OC.COc1ccc(C(=O)[O-])nc1-c1nc(C(=O)[O-])ccc1OC.O.O.O.O.O.O.O.O.O.[Cu+2].[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C14H12N2O6.2C5H5N.2Cu.9H2O/c2*1-21-9-5-3-7(13(17)18)15-11(9)12-10(22-2)6-4-8(16-12)14(19)20;2*1-2-4-6-5-3-1;;;;;;;;;;;/h2*3-6H,1-2H3,(H,17,18)(H,19,20);2*1-5H;;;9*1H2/q;;;;2*+2;;;;;;;;;/p-4
InChIKeyLOPMWVUDUPJBDA-UHFFFAOYSA-J
MW1051.91 g/mol
LogP-7.49
Rot. Bonds10

About dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate

dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate (PubChem CID 139199726) has the molecular formula C38H48Cu2N6O21 and a molecular weight of 1051.91 g/mol. Its IUPAC name is dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate.

Molecular Properties

Compound Namedicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate
PubChem CID139199726
Molecular FormulaC38H48Cu2N6O21
Molecular Weight1051.91 g/mol
Exact Mass1050.15
IUPAC Namedicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate
SMILESCOc1ccc(C(=O)[O-])nc1-c1nc(C(=O)[O-])ccc1OC.COc1ccc(C(=O)[O-])nc1-c1nc(C(=O)[O-])ccc1OC.O.O.O.O.O.O.O.O.O.[Cu+2].[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C14H12N2O6.2C5H5N.2Cu.9H2O/c2*1-21-9-5-3-7(13(17)18)15-11(9)12-10(22-2)6-4-8(16-12)14(19)20;2*1-2-4-6-5-3-1;;;;;;;;;;;/h2*3-6H,1-2H3,(H,17,18)(H,19,20);2*1-5H;;;9*1H2/q;;;;2*+2;;;;;;;;;/p-4
InChIKeyLOPMWVUDUPJBDA-UHFFFAOYSA-J
XLogP-7.49
TPSA558.28 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.91
LogP ≤ 5-7.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate with MolForge

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Launch Full Analysis

Related Compounds

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CID 139169985
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CID 168307976
2-(3,4-Difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;iridium;tris(iridium(3+));tris(3-methoxy-2-phenylpyridine);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);heptakis(2-phenylpyridine);platinum;platinum(2+);pyridine-2-carboxylic acid
CID 157228188
2-(2-Ethoxybenzene-6-id-1-yl)pyridine;2-(2-methoxybenzene-6-id-1-yl)pyridine;tetrakis(osmium(1+));2-(2-phenoxybenzene-6-id-1-yl)pyridine;2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine;tetrakis(pyridine-2-carboxylic acid)
CID 158575208
Hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;5-hydroxypyridine-2-carboxylic acid;tris(iridium);5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid
CID 159477835
2-(2-Ethoxybenzene-6-id-1-yl)pyridine;tetrakis(iridium);2-(2-methoxybenzene-6-id-1-yl)pyridine;2-(2-phenoxybenzene-6-id-1-yl)pyridine;2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine;tetrakis(pyridine-2-carboxylic acid)
CID 160253813
2-(2-Ethoxybenzene-6-id-1-yl)pyridine;2-(2-methoxybenzene-6-id-1-yl)pyridine;2-(2-phenoxybenzene-6-id-1-yl)pyridine;platinum;2-(2-propan-2-yloxybenzene-6-id-1-yl)pyridine;tetrakis(pyridine-2-carboxylic acid)
CID 160356880
2-(2,4-Diethoxybenzene-6-id-1-yl)-4-methoxypyridine;tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-4-methoxypyridine);2-(4-ethoxy-2-ethynoxybenzene-6-id-1-yl)-4-methoxypyridine;bis(4-hydroxypent-3-en-2-one);4-methoxy-2-(2-methoxybenzene-6-id-1-yl)pyridine;4-methoxy-2-(2-methylbenzene-6-id-1-yl)pyridine;molecular hydrogen;platinum;bis(platinum(2+));pyridine-2-carboxylic acid
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tris(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);pent-2-ene-2,4-diol;bis(2-phenylpyridine)
CID 162299136

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate?
The IUPAC name of dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate (CID 139199726) is dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate.
What is the SMILES notation for dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate?
The canonical SMILES for dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate is COc1ccc(C(=O)[O-])nc1-c1nc(C(=O)[O-])ccc1OC.COc1ccc(C(=O)[O-])nc1-c1nc(C(=O)[O-])ccc1OC.O.O.O.O.O.O.O.O.O.[Cu+2].[Cu+2].c1ccncc1.c1ccncc1.
What is the InChIKey of dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate?
The InChIKey is LOPMWVUDUPJBDA-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H12N2O6.2C5H5N.2Cu.9H2O/c2*1-21-9-5-3-7(13(17)18)15-11(9)12-10(22-2)6-4-8(16-12)14(19)20;2*1-2-4-6-5-3-1;;;;;;;;;;;/h2*3-6H,1-2H3,(H,17,18)(H,19,20);2*1-5H;;;9*1H2/q;;;;2*+2;;;;;;;;;/p-4.
What are the key properties of dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate?
dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate has a molecular weight of 1051.91 g/mol, XLogP of -7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(6-(6-carboxylato-3-methoxy-2-pyridinyl)-5-methoxypyridine-2-carboxylate);bis(pyridine);nonahydrate is sourced from PubChem (CID 139199726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).