bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine

C32H22Ir2N4-4 — CID 59087650

IUPACbis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine
SMILES[Ir].[Ir].[c-]1ccc[c-]c1-c1ncccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C10H6N2.2Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)10-11-7-4-8-12-10;;/h2*1-6,8-9H;1-4,7-8H;;/q2*-1;-2;;
InChIKeyBZFKGGWOVRKPKV-UHFFFAOYSA-N
MW846.99 g/mol
LogP6.84
Rot. Bonds3

About bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine

bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine (PubChem CID 59087650) has the molecular formula C32H22Ir2N4-4 and a molecular weight of 846.99 g/mol. Its IUPAC name is bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine.

Molecular Properties

Compound Namebis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine
PubChem CID59087650
Molecular FormulaC32H22Ir2N4-4
Molecular Weight846.99 g/mol
Exact Mass848.11
IUPAC Namebis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine
SMILES[Ir].[Ir].[c-]1ccc[c-]c1-c1ncccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C10H6N2.2Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)10-11-7-4-8-12-10;;/h2*1-6,8-9H;1-4,7-8H;;/q2*-1;-2;;
InChIKeyBZFKGGWOVRKPKV-UHFFFAOYSA-N
XLogP6.84
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.99
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Piperidin-1-yl-6-pyridin-3-yl-2-pyridin-4-ylpyrimidine
CID 4187625
3-[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]imidazo[1,2-a]pyridine
CID 44449190
N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56895174
(8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 155560416
Iridium;tris(2-phenylpyridine)
CID 23386734
1-Methyl-4-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
CID 56882830
2-Cyclopropyl-4-pyridin-3-yl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidine
CID 118741367
2-(6-Pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1,3-dihydroisoindole
CID 155556236
2,4-Di(pyridin-3-yl)pyrimidine
CID 21861453
1,1',1''-(1,3,5-Benzenetriyl)tris[1H-pyrrolo[2,3-b]pyridine]
CID 53433505
fac-Ir(2-phenylpyridyl)3
CID 59117881
2,6-Bis(2-pyrimidinyl)pyridine
CID 85763735

Frequently Asked Questions

What is the IUPAC name of bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine?
The IUPAC name of bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine (CID 59087650) is bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine.
What is the SMILES notation for bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine?
The canonical SMILES for bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine is [Ir].[Ir].[c-]1ccc[c-]c1-c1ncccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine?
The InChIKey is BZFKGGWOVRKPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N.C10H6N2.2Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)10-11-7-4-8-12-10;;/h2*1-6,8-9H;1-4,7-8H;;/q2*-1;-2;;.
What are the key properties of bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine?
bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine has a molecular weight of 846.99 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine is sourced from PubChem (CID 59087650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).