iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide

C34H24IrN5 — CID 59010560

IUPACiridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide
SMILES[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C12H8N3.2C11H8N.Ir/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;+3
InChIKeyGMHUKQTUTGEAPI-UHFFFAOYSA-N
MW694.82 g/mol
LogP7.35
Rot. Bonds3

About iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide

iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide (PubChem CID 59010560) has the molecular formula C34H24IrN5 and a molecular weight of 694.82 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide
PubChem CID59010560
Molecular FormulaC34H24IrN5
Molecular Weight694.82 g/mol
Exact Mass695.17
IUPAC Nameiridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide
SMILES[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C12H8N3.2C11H8N.Ir/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;+3
InChIKeyGMHUKQTUTGEAPI-UHFFFAOYSA-N
XLogP7.35
TPSA65.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 57.35
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

2-phenylpyridine;platinum(2+);2-pyridin-2-ylbenzimidazol-1-ide
CID 20807166
iridium;tris(2-phenylpyridine)
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CID 54724512
chlorozinc(1+);2-phenylpyridine
CID 59773311
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
bis(2-phenylpyridine);bis(platinum(2+));bis(pyrido[2,3-b]indol-9-ide)
CID 176621886
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
2-phenylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);hexafluorophosphate
CID 10963599
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
bis(2-phenylpyridine);bis(2-phenylpyrido[2,3-b]indol-9-ide);bis(platinum(2+))
CID 176622002
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
chloroplatinum(1+);2-phenylpyridine;2-phenylpyridine
CID 54698144

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide (CID 59010560) is iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide is [Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide?
The InChIKey is GMHUKQTUTGEAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N3.2C11H8N.Ir/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide?
iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide has a molecular weight of 694.82 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide is sourced from PubChem (CID 59010560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).