(7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)

C39H24N5O8Ru — CID 58321400

IUPAC(7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)
SMILESO=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=COc1ccnc2c1ccc1c(OC=O)ccnc12.[Ru+].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C14H8N2O4.C11H8N.Ru/c17-7-19-11-3-5-15-13-9(11)1-2-10-12(20-8-18)4-6-16-14(10)13;17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6H,(H,17,18)(H,19,20);1-6,8-9H;/q;;-1;+1
InChIKeyWFKKCKJUYLEMFV-UHFFFAOYSA-N
MW791.72 g/mol
LogP6.58
Rot. Bonds7

About (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)

(7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+) (PubChem CID 58321400) has the molecular formula C39H24N5O8Ru and a molecular weight of 791.72 g/mol. Its IUPAC name is (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+).

Molecular Properties

Compound Name(7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)
PubChem CID58321400
Molecular FormulaC39H24N5O8Ru
Molecular Weight791.72 g/mol
Exact Mass792.07
IUPAC Name(7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)
SMILESO=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=COc1ccnc2c1ccc1c(OC=O)ccnc12.[Ru+].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C14H8N2O4.C11H8N.Ru/c17-7-19-11-3-5-15-13-9(11)1-2-10-12(20-8-18)4-6-16-14(10)13;17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6H,(H,17,18)(H,19,20);1-6,8-9H;/q;;-1;+1
InChIKeyWFKKCKJUYLEMFV-UHFFFAOYSA-N
XLogP6.58
TPSA191.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.72
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Aqua(4-hydroxypyridine-2,6-dicarboxylato)(1,10-phenanothroline)copper(II) 4.5-hydrate
CID 168309419
Oxidanium;5-(4-carboxylatophenyl)-2-(4-carboxyphenyl)pyridine-3-carboxylate;cobalt(2+);bis(1,10-phenanthroline);hydrate
CID 168343297
Oxidanium;5-(4-carboxylatophenyl)-2-(4-carboxyphenyl)pyridine-3-carboxylate;nickel(2+);bis(1,10-phenanthroline);hydrate
CID 168343300
Oxidanium;manganese(2+);3-methoxybenzoate;bis(1,10-phenanthroline);perchlorate
CID 168348603
Octaoxidanium;tetrakis(manganese(2+));octakis(2-methoxybenzoate);tetrakis(1,10-phenanthroline)
CID 168348604
Oxidanium;2-[(4-carboxylatophenyl)methoxy]benzoate;cobalt(2+);bis(1,10-phenanthroline);pentahydrate
CID 168354164
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
7-(Hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate
CID 21058884
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium
CID 23530479
Bis(4,7-diphenyl-1,10-phenanthroline);2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 23530482
7-(2-Methylpropanoyl)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;bis(4-phenylpyridine);ruthenium
CID 57702406

Frequently Asked Questions

What is the IUPAC name of (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)?
The IUPAC name of (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+) (CID 58321400) is (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+).
What is the SMILES notation for (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)?
The canonical SMILES for (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+) is O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=COc1ccnc2c1ccc1c(OC=O)ccnc12.[Ru+].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)?
The InChIKey is WFKKCKJUYLEMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8N2O4.C11H8N.Ru/c17-7-19-11-3-5-15-13-9(11)1-2-10-12(20-8-18)4-6-16-14(10)13;17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;1-6H,(H,17,18)(H,19,20);1-6,8-9H;/q;;-1;+1.
What are the key properties of (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+)?
(7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+) has a molecular weight of 791.72 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7-formyloxy-1,10-phenanthrolin-4-yl) formate;1,10-phenanthroline-4,7-dicarboxylic acid;2-phenylpyridine;ruthenium(1+) is sourced from PubChem (CID 58321400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).