trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium

C33H24N4Na3O10Ru- — CID 20609461

IUPACtrisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium
SMILESCC(O)CC(C)O.O=C([O-])c1ccnc2c1ccc1c(C(=O)[O-])ccnc12.O=C([O-])c1ccnc2c1ccc1c(C(=O)[O-])ccnc12.[Na+].[Na+].[Na+].[Ru]
InChIInChI=1S/2C14H8N2O4.C5H12O2.3Na.Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;1-4(6)3-5(2)7;;;;/h2*1-6H,(H,17,18)(H,19,20);4-7H,3H2,1-2H3;;;;/q;;;3*+1;/p-4
InChIKeyNXYDJHDDNANBQC-UHFFFAOYSA-J
MW806.61 g/mol
LogP-9.83
Rot. Bonds6

About trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium

trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium (PubChem CID 20609461) has the molecular formula C33H24N4Na3O10Ru- and a molecular weight of 806.61 g/mol. Its IUPAC name is trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium.

Molecular Properties

Compound Nametrisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium
PubChem CID20609461
Molecular FormulaC33H24N4Na3O10Ru-
Molecular Weight806.61 g/mol
Exact Mass807.02
IUPAC Nametrisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium
SMILESCC(O)CC(C)O.O=C([O-])c1ccnc2c1ccc1c(C(=O)[O-])ccnc12.O=C([O-])c1ccnc2c1ccc1c(C(=O)[O-])ccnc12.[Na+].[Na+].[Na+].[Ru]
InChIInChI=1S/2C14H8N2O4.C5H12O2.3Na.Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;1-4(6)3-5(2)7;;;;/h2*1-6H,(H,17,18)(H,19,20);4-7H,3H2,1-2H3;;;;/q;;;3*+1;/p-4
InChIKeyNXYDJHDDNANBQC-UHFFFAOYSA-J
XLogP-9.83
TPSA252.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.61
LogP ≤ 5-9.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Cobalt(II) phenanthroline-benzoate
CID 129865376
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
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
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
(2,2'-Dicarboxy-4,4'-carbonyldibenzoato)bis(1,10-phenanthroline)copper(II) dihydrate
CID 139072679
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
CID 139074449
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-kappa^2^O^2^,O^2'^)bis(1,10-phenanthroline-kappa^2^N,N')cobalt(II) dihydrate
CID 139074676
mu-Aqua-bis(mu-4-methylbenzoato-kappa^2^O:O')bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')iron(II)]
CID 139074740
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-kappa^2^O^2^,O^2'^)bis(1,10-phenanthroline-kappa^2^N,N')zinc(II) dihydrate
CID 139074882
mu-aqua-kappa^2^O:O-di-mu-4-methylbenzoatokappa^4^O:O'-bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')nickel(II)]
CID 139074951
Tetra-mu-benzoato-kappa^4^O:O';kappa^3^O:O,O'; kappa^3^O,O':O'-bis[(benzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')neodymium(III)]
CID 139078284

Frequently Asked Questions

What is the IUPAC name of trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium?
The IUPAC name of trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium (CID 20609461) is trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium.
What is the SMILES notation for trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium?
The canonical SMILES for trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium is CC(O)CC(C)O.O=C([O-])c1ccnc2c1ccc1c(C(=O)[O-])ccnc12.O=C([O-])c1ccnc2c1ccc1c(C(=O)[O-])ccnc12.[Na+].[Na+].[Na+].[Ru].
What is the InChIKey of trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium?
The InChIKey is NXYDJHDDNANBQC-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H8N2O4.C5H12O2.3Na.Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;1-4(6)3-5(2)7;;;;/h2*1-6H,(H,17,18)(H,19,20);4-7H,3H2,1-2H3;;;;/q;;;3*+1;/p-4.
What are the key properties of trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium?
trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium has a molecular weight of 806.61 g/mol, XLogP of -9.83, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium is sourced from PubChem (CID 20609461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).