pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)

C200H140Ir5N30-20 — CID 158803575

IUPACpentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)
SMILES[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2cc3ccccc3cc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2cc3ccccc3cc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/2C23H16N2.5C21H14N4.C19H14N2.2C15H12N2.5Ir/c2*1-3-11-20(12-4-1)24-17-25(21-13-5-2-6-14-21)23-16-19-10-8-7-9-18(19)15-22(23)24;5*1-3-9-16(10-4-1)24-15-25(17-11-5-2-6-12-17)21-20(24)22-18-13-7-8-14-19(18)23-21;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;2*1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;;;;;/h2*1-13,15-17H;5*1-11,13-15H;1-11,13-15H;2*1-9,11-13H;;;;;/q10*-2;;;;;
InChIKeyPOADEZQABMFSCB-UHFFFAOYSA-N
MW3924.61 g/mol
LogP47.98
Rot. Bonds20

About pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)

pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide) (PubChem CID 158803575) has the molecular formula C200H140Ir5N30-20 and a molecular weight of 3924.61 g/mol. Its IUPAC name is pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide).

Molecular Properties

Compound Namepentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)
PubChem CID158803575
Molecular FormulaC200H140Ir5N30-20
Molecular Weight3924.61 g/mol
Exact Mass3926.01
IUPAC Namepentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)
SMILES[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2cc3ccccc3cc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2cc3ccccc3cc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/2C23H16N2.5C21H14N4.C19H14N2.2C15H12N2.5Ir/c2*1-3-11-20(12-4-1)24-17-25(21-13-5-2-6-14-21)23-16-19-10-8-7-9-18(19)15-22(23)24;5*1-3-9-16(10-4-1)24-15-25(17-11-5-2-6-12-17)21-20(24)22-18-13-7-8-14-19(18)23-21;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;2*1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;;;;;/h2*1-13,15-17H;5*1-11,13-15H;1-11,13-15H;2*1-9,11-13H;;;;;/q10*-2;;;;;
InChIKeyPOADEZQABMFSCB-UHFFFAOYSA-N
XLogP47.98
TPSA193.70 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003924.61
LogP ≤ 547.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide) with MolForge

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Related Compounds

iridium;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
CID 140806316
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 58556265
3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 164702160
bis(2-[diphenyl(phenyl)methyl]pyridine);pentakis(iridium(3+));methane;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;3-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-(2-phenylpropan-2-yl)pyridine)
CID 161480138
[2,3-dimethyl-3-(1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-5-yl)butan-2-yl]-trimethylsilane;iridium
CID 154618964
tris(diphenyl-phenyl-pyridin-2-ylsilane);tris(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-imidazol-2-ide
CID 157203214
2-[diphenyl(phenyl)methyl]pyridine;pentakis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;3-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;tetrakis(2-(2-phenylpropan-2-yl)pyridine)
CID 161426346
2-[diphenyl(phenyl)methyl]pyridine;pentakis(iridium(3+));bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-2-ide);2-(phenoxy)pyridine;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-(2-phenylpropan-2-yl)pyridine)
CID 158456990
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
CID 163569747
CID 163569747
1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 168830637
5-[2,6-di(propan-2-yl)phenyl]-1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(iridium);1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;7-methyl-9-phenyl-8H-purin-8-ide;9-methyl-7-phenyl-8H-purin-8-ide;tris(1-phenyl-3-phenyl-2H-benzimidazol-2-ide);1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 159971487

Frequently Asked Questions

What is the IUPAC name of pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)?
The IUPAC name of pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide) (CID 158803575) is pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide).
What is the SMILES notation for pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)?
The canonical SMILES for pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide) is [Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2cc3ccccc3cc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2cc3ccccc3cc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.
What is the InChIKey of pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)?
The InChIKey is POADEZQABMFSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H16N2.5C21H14N4.C19H14N2.2C15H12N2.5Ir/c2*1-3-11-20(12-4-1)24-17-25(21-13-5-2-6-14-21)23-16-19-10-8-7-9-18(19)15-22(23)24;5*1-3-9-16(10-4-1)24-15-25(17-11-5-2-6-12-17)21-20(24)22-18-13-7-8-14-19(18)23-21;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;2*1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;;;;;/h2*1-13,15-17H;5*1-11,13-15H;1-11,13-15H;2*1-9,11-13H;;;;;/q10*-2;;;;;.
What are the key properties of pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)?
pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide) has a molecular weight of 3924.61 g/mol, XLogP of 47.98, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide) is sourced from PubChem (CID 158803575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).