2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine

C18H13IrN5-2 — CID 59800441

IUPAC2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/C11H8N.C7H5N4.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4-8-6(3-1)7-5-9-11-10-7;/h1-6,8-9H;1-5H;/q2*-1;
InChIKeyLQOBXJRCVFYOTB-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.04
Rot. Bonds2

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 59800441) has the molecular formula C18H13IrN5-2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine
PubChem CID59800441
Molecular FormulaC18H13IrN5-2
Molecular Weight491.55 g/mol
Exact Mass492.08
IUPAC Name2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/C11H8N.C7H5N4.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4-8-6(3-1)7-5-9-11-10-7;/h1-6,8-9H;1-5H;/q2*-1;
InChIKeyLQOBXJRCVFYOTB-UHFFFAOYSA-N
XLogP3.04
TPSA65.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.04
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

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CID 23386734
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CID 54724512
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CID 59773311
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
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CID 58163263
2-phenylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);hexafluorophosphate
CID 10963599
iridium;2-phenylpyridine;3-(3H-pyridin-3-id-2-yl)-6-pyridin-2-yl-1,2,4,5-tetrazine
CID 153468232
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CID 23526288
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
chloroplatinum(1+);2-phenylpyridine;2-phenylpyridine
CID 54698144
iridium;3-pyridin-2-yl-4H-pyridin-4-ide
CID 140686819

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine (CID 59800441) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine is [Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cnn[n-]2)nc1.
What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is LQOBXJRCVFYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C7H5N4.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-4-8-6(3-1)7-5-9-11-10-7;/h1-6,8-9H;1-5H;/q2*-1;.
What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine?
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 491.55 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 59800441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).