acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate

C110H139Br12N13Ni6O38 — CID 139195812

IUPACacetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate
SMILESCC#N.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.O.O.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/12C9H11NO3.C2H3N.12BrH.6Ni.2H2O/c12*1-2-13-9(12)7-3-4-8(6-11)10-5-7;1-2-3;;;;;;;;;;;;;;;;;;;;/h12*3-5,11H,2,6H2,1H3;1H3;12*1H;;;;;;;2*1H2/q;;;;;;;;;;;;;;;;;;;;;;;;;6*+2;;/p-12
InChIKeyNYJIILKQBRRELR-UHFFFAOYSA-B
MW3562.38 g/mol
LogP-28.08
Rot. Bonds36

About acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate

acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate (PubChem CID 139195812) has the molecular formula C110H139Br12N13Ni6O38 and a molecular weight of 3562.38 g/mol. Its IUPAC name is acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate.

Molecular Properties

Compound Nameacetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate
PubChem CID139195812
Molecular FormulaC110H139Br12N13Ni6O38
Molecular Weight3562.38 g/mol
Exact Mass3544.57
IUPAC Nameacetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate
SMILESCC#N.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.O.O.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/12C9H11NO3.C2H3N.12BrH.6Ni.2H2O/c12*1-2-13-9(12)7-3-4-8(6-11)10-5-7;1-2-3;;;;;;;;;;;;;;;;;;;;/h12*3-5,11H,2,6H2,1H3;1H3;12*1H;;;;;;;2*1H2/q;;;;;;;;;;;;;;;;;;;;;;;;;6*+2;;/p-12
InChIKeyNYJIILKQBRRELR-UHFFFAOYSA-B
XLogP-28.08
TPSA799.83 Ų
H-Bond Donors12
H-Bond Acceptors49
Rotatable Bonds36
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003562.38
LogP ≤ 5-28.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
CID 139073794
Bis(mu-hydroxido-kappa^2^O:O)bis[bis(5-carboxypyridine-2-carboxylato-kappa^2^N,O^2^)iron(III)] dihydrate
CID 139086153
Hexaaquazinc(II)bis[tris(5-carboxypyridine-6-carboxylato)zincate(II)]
CID 168309953
dizinc;bis(N,N-dimethylformamide);bis(pyridine-3,5-dicarboxylate);tetrakis(pyridin-2-ylmethanol)
CID 168341056
Hexadecaoxidanium;tetrakis(nickel(2+));tetrakis(pyridine-2,5-dicarboxylate);octahydrate
CID 168345163
Dioxidanium;tetrakis((5-ethoxycarbonyl-2-pyridinyl)methanolate);tetrakis(nickel(2+));tetraacetate
CID 168354019
bis(4-boronopyridine-2-carboxylic acid);bis(4-[2-(2-carboxy-4-pyridinyl)ethoxy-hydroxyboranyl]pyridine-2-carboxylic acid);decakis(2,2-dimethylpropane);tris(4-(2-hydroxyethyl)pyridine-2-carboxylic acid);(1-oxo-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-7-yl)boronic acid;zinc
CID 157741259
azetidin-3-ylmethyl 5-methylpyridine-2-carboxylate;azetidin-3-ylmethyl 6-methylpyridine-3-carboxylate;azetidin-3-yl 5-methylpyridine-2-carboxylate;3-methylpyridine;4-methylpyridine;5-methylpyridine-2-carboxylic acid;[(3R)-pyrrolidin-3-yl] 5-methylpyridine-2-carboxylate;[(3S)-pyrrolidin-3-yl] 5-methylpyridine-3-carboxylate;[(3R)-pyrrolidin-3-yl] 6-methylpyridine-3-carboxylate;[(3S)-pyrrolidin-3-yl] 6-methylpyridine-3-carboxylate
CID 158451413
Tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid
CID 159341189
Tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid
CID 159813054
Dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid
CID 160781447
Tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid
CID 160790642

Frequently Asked Questions

What is the IUPAC name of acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate?
The IUPAC name of acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate (CID 139195812) is acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate.
What is the SMILES notation for acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate?
The canonical SMILES for acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate is CC#N.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.CCOC(=O)c1ccc(CO)nc1.O.O.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].
What is the InChIKey of acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate?
The InChIKey is NYJIILKQBRRELR-UHFFFAOYSA-B. The full InChI is InChI=1S/12C9H11NO3.C2H3N.12BrH.6Ni.2H2O/c12*1-2-13-9(12)7-3-4-8(6-11)10-5-7;1-2-3;;;;;;;;;;;;;;;;;;;;/h12*3-5,11H,2,6H2,1H3;1H3;12*1H;;;;;;;2*1H2/q;;;;;;;;;;;;;;;;;;;;;;;;;6*+2;;/p-12.
What are the key properties of acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate?
acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate has a molecular weight of 3562.38 g/mol, XLogP of -28.08, 36 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;dodecakis(ethyl 6-(hydroxymethyl)pyridine-3-carboxylate);hexakis(nickel(2+));dodecabromide;dihydrate is sourced from PubChem (CID 139195812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).