bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide

C68H56N16O8Ru3 — CID 18730376

IUPACbis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide
SMILESOOCc1ccnc(-c2cc(COO)ccn2)c1.OOCc1ccnc(-c2cc(COO)ccn2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ru+2].[Ru+2].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C12H12N2O4.4C10H8N2.4CN.3Ru/c2*15-17-7-9-1-3-13-11(5-9)12-6-10(8-18-16)2-4-14-12;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2;;;/h2*1-6,15-16H,7-8H2;4*1-8H;;;;;;;/q;;;;;;4*-1;;2*+2
InChIKeyFIKVGDULQGLAHD-UHFFFAOYSA-N
MW1528.51 g/mol
LogP13.20
Rot. Bonds14

About bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide

bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide (PubChem CID 18730376) has the molecular formula C68H56N16O8Ru3 and a molecular weight of 1528.51 g/mol. Its IUPAC name is bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide.

Molecular Properties

Compound Namebis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide
PubChem CID18730376
Molecular FormulaC68H56N16O8Ru3
Molecular Weight1528.51 g/mol
Exact Mass1530.16
IUPAC Namebis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide
SMILESOOCc1ccnc(-c2cc(COO)ccn2)c1.OOCc1ccnc(-c2cc(COO)ccn2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ru+2].[Ru+2].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C12H12N2O4.4C10H8N2.4CN.3Ru/c2*15-17-7-9-1-3-13-11(5-9)12-6-10(8-18-16)2-4-14-12;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2;;;/h2*1-6,15-16H,7-8H2;4*1-8H;;;;;;;/q;;;;;;4*-1;;2*+2
InChIKeyFIKVGDULQGLAHD-UHFFFAOYSA-N
XLogP13.20
TPSA367.68 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.51
LogP ≤ 513.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?
The IUPAC name of bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide (CID 18730376) is bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide.
What is the SMILES notation for bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?
The canonical SMILES for bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide is OOCc1ccnc(-c2cc(COO)ccn2)c1.OOCc1ccnc(-c2cc(COO)ccn2)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ru+2].[Ru+2].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?
The InChIKey is FIKVGDULQGLAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2O4.4C10H8N2.4CN.3Ru/c2*15-17-7-9-1-3-13-11(5-9)12-6-10(8-18-16)2-4-14-12;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2;;;/h2*1-6,15-16H,7-8H2;4*1-8H;;;;;;;/q;;;;;;4*-1;;2*+2.
What are the key properties of bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide?
bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide has a molecular weight of 1528.51 g/mol, XLogP of 13.20, 14 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide is sourced from PubChem (CID 18730376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).