7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate

C30H18N6O8RuS2 — CID 21058884

IUPAC7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(OCO)ccnc12.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C14H10N2O4.C14H8N2O4.2CNS.Ru/c17-7-20-11-4-6-16-13-10(11)2-1-8-9(14(18)19)3-5-15-12(8)13;17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;2*2-1-3;/h1-6,17H,7H2,(H,18,19);1-6H,(H,17,18)(H,19,20);;;/q;;2*-1;+2
InChIKeyJOUPSJLMXRBVGX-UHFFFAOYSA-N
MW755.71 g/mol
LogP5.30
Rot. Bonds5

About 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate

7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 21058884) has the molecular formula C30H18N6O8RuS2 and a molecular weight of 755.71 g/mol. Its IUPAC name is 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID21058884
Molecular FormulaC30H18N6O8RuS2
Molecular Weight755.71 g/mol
Exact Mass755.97
IUPAC Name7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(OCO)ccnc12.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C14H10N2O4.C14H8N2O4.2CNS.Ru/c17-7-20-11-4-6-16-13-10(11)2-1-8-9(14(18)19)3-5-15-12(8)13;17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;2*2-1-3;/h1-6,17H,7H2,(H,18,19);1-6H,(H,17,18)(H,19,20);;;/q;;2*-1;+2
InChIKeyJOUPSJLMXRBVGX-UHFFFAOYSA-N
XLogP5.30
TPSA237.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.71
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
Oxidanium;manganese(2+);3-methoxybenzoate;bis(1,10-phenanthroline);perchlorate
CID 168348603
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 20606336
Trisodium;pentane-2,4-diol;bis(1,10-phenanthroline-4,7-dicarboxylate);ruthenium
CID 20609461
Bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate
CID 20811022
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 21058887
Sodium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;2-[4-(oxomethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 57773960
4-[7-(4-Carboxyphenyl)-1,10-phenanthrolin-4-yl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58089459
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4,7-diphenyl-1,10-phenanthroline;ruthenium(2+);isothiocyanate;thiocyanate
CID 58089461
4-[(E)-2-[7-[(E)-2-(4-carboxyphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58089464
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58089466
4,7-Bis(2,5-dimethoxyphenyl)-1,10-phenanthroline;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58089470

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate (CID 21058884) is 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate is O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(OCO)ccnc12.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is JOUPSJLMXRBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4.C14H8N2O4.2CNS.Ru/c17-7-20-11-4-6-16-13-10(11)2-1-8-9(14(18)19)3-5-15-12(8)13;17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;2*2-1-3;/h1-6,17H,7H2,(H,18,19);1-6H,(H,17,18)(H,19,20);;;/q;;2*-1;+2.
What are the key properties of 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate?
7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 755.71 g/mol, XLogP of 5.30, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 21058884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).