carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate

C29H27IrN8ORu- — CID 59184392

IUPACcarbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate
SMILESO.[CH3-].[Ir].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1cnc(-c2ncccn2)nc1
InChIInChI=1S/2C10H8N2.C8H6N4.CH3.Ir.H2O.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-9-7(10-4-1)8-11-5-2-6-12-8;;;;/h2*1-8H;1-6H;1H3;;1H2;/q;;;-1;;;
InChIKeyLHFGRUQWDIKPEJ-UHFFFAOYSA-N
MW796.88 g/mol
LogP4.84
Rot. Bonds3

About carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate

carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate (PubChem CID 59184392) has the molecular formula C29H27IrN8ORu- and a molecular weight of 796.88 g/mol. Its IUPAC name is carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate.

Molecular Properties

Compound Namecarbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate
PubChem CID59184392
Molecular FormulaC29H27IrN8ORu-
Molecular Weight796.88 g/mol
Exact Mass798.10
IUPAC Namecarbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate
SMILESO.[CH3-].[Ir].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1cnc(-c2ncccn2)nc1
InChIInChI=1S/2C10H8N2.C8H6N4.CH3.Ir.H2O.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-9-7(10-4-1)8-11-5-2-6-12-8;;;;/h2*1-8H;1-6H;1H3;;1H2;/q;;;-1;;;
InChIKeyLHFGRUQWDIKPEJ-UHFFFAOYSA-N
XLogP4.84
TPSA134.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.88
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-pyridin-2-ylpyridine;ruthenium
CID 174707743
bis(2-pyridin-2-ylpyridine);ruthenium
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CID 6100643
bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium(4+);tetrahexafluorophosphate
CID 156597290
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
2-pyridin-2-ylpyridine;trichloroiron
CID 13245641
disodium;hydride;2-pyridin-2-ylpyridine
CID 174959125
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CID 66934182

Frequently Asked Questions

What is the IUPAC name of carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate?
The IUPAC name of carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate (CID 59184392) is carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate.
What is the SMILES notation for carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate?
The canonical SMILES for carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate is O.[CH3-].[Ir].[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1cnc(-c2ncccn2)nc1.
What is the InChIKey of carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate?
The InChIKey is LHFGRUQWDIKPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2.C8H6N4.CH3.Ir.H2O.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-9-7(10-4-1)8-11-5-2-6-12-8;;;;/h2*1-8H;1-6H;1H3;;1H2;/q;;;-1;;;.
What are the key properties of carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate?
carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate has a molecular weight of 796.88 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iridium;bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium;hydrate is sourced from PubChem (CID 59184392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).