dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate

C144H120N8O26Pr4 — CID 139207076

IUPACdodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate
SMILESCc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].O.O.[Pr+3].[Pr+3].[Pr+3].[Pr+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.12C8H8O2.2H2O.4Pr/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12*1-6-4-2-3-5-7(6)8(9)10;;;;;;/h4*1-8H;12*2-5H,1H3,(H,9,10);2*1H2;;;;/q;;;;;;;;;;;;;;;;;;4*+3/p-12
InChIKeyHMNMNQFNKWXFBW-UHFFFAOYSA-B
MW2942.21 g/mol
LogP13.78
Rot. Bonds12

About dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate

dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate (PubChem CID 139207076) has the molecular formula C144H120N8O26Pr4 and a molecular weight of 2942.21 g/mol. Its IUPAC name is dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate.

Molecular Properties

Compound Namedodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate
PubChem CID139207076
Molecular FormulaC144H120N8O26Pr4
Molecular Weight2942.21 g/mol
Exact Mass2940.46
IUPAC Namedodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate
SMILESCc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].O.O.[Pr+3].[Pr+3].[Pr+3].[Pr+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.12C8H8O2.2H2O.4Pr/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12*1-6-4-2-3-5-7(6)8(9)10;;;;;;/h4*1-8H;12*2-5H,1H3,(H,9,10);2*1H2;;;;/q;;;;;;;;;;;;;;;;;;4*+3/p-12
InChIKeyHMNMNQFNKWXFBW-UHFFFAOYSA-B
XLogP13.78
TPSA647.68 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002942.21
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Carbanide;bis(4,7-diphenyl-1,10-phenanthroline);europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone)
CID 161234990
(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate
CID 139044158
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
tris(dibenzoylmethanido)(o-phenanthroline)europium(III)
CID 139065699
mu-Aqua-bis(mu-2'-carboxybiphenyl-2-carboxylato-kappa^2^O:O')bis[bis(2'-carboxybiphenyl-2-carboxylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)]
CID 139066953
Bis(mu-4-bromoisophthalato)bis[bis(1,10-phenanthroline)manganese(II)] tetrahydrate
CID 139067490
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
mu-Aqua-kappa^2^O:O-di-mu-phenylacetato-kappa^2^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(phenylacetato-kappaO)cobalt(II)]
CID 139068707
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268

Frequently Asked Questions

What is the IUPAC name of dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate?
The IUPAC name of dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate (CID 139207076) is dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate.
What is the SMILES notation for dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate?
The canonical SMILES for dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate is Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].Cc1ccccc1C(=O)[O-].O.O.[Pr+3].[Pr+3].[Pr+3].[Pr+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate?
The InChIKey is HMNMNQFNKWXFBW-UHFFFAOYSA-B. The full InChI is InChI=1S/4C12H8N2.12C8H8O2.2H2O.4Pr/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12*1-6-4-2-3-5-7(6)8(9)10;;;;;;/h4*1-8H;12*2-5H,1H3,(H,9,10);2*1H2;;;;/q;;;;;;;;;;;;;;;;;;4*+3/p-12.
What are the key properties of dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate?
dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate has a molecular weight of 2942.21 g/mol, XLogP of 13.78, 12 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(2-methylbenzoate);tetrakis(1,10-phenanthroline);tetrakis(praseodymium(3+));dihydrate is sourced from PubChem (CID 139207076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).