2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine

C42H35IIrN3O-3 — CID 165160500

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine
SMILESCCC[I-]c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H27IN2O.C11H8N.Ir/c1-4-19-32-25-15-10-12-21(20(2)3)29(25)34-27-17-7-6-16-26(27)33-31(34)24-14-9-13-23-22-11-5-8-18-28(22)35-30(23)24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-18,20H,4,19H2,1-3H3;1-6,8-9H;/q-2;-1;
InChIKeyHFHUAPDESRBZOP-UHFFFAOYSA-N
MW916.88 g/mol
LogP7.73
Rot. Bonds7

About 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine (PubChem CID 165160500) has the molecular formula C42H35IIrN3O-3 and a molecular weight of 916.88 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine
PubChem CID165160500
Molecular FormulaC42H35IIrN3O-3
Molecular Weight916.88 g/mol
Exact Mass917.15
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine
SMILESCCC[I-]c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H27IN2O.C11H8N.Ir/c1-4-19-32-25-15-10-12-21(20(2)3)29(25)34-27-17-7-6-16-26(27)33-31(34)24-14-9-13-23-22-11-5-8-18-28(22)35-30(23)24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-18,20H,4,19H2,1-3H3;1-6,8-9H;/q-2;-1;
InChIKeyHFHUAPDESRBZOP-UHFFFAOYSA-N
XLogP7.73
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.88
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 156660716
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659986
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156660679
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 167388005
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[4-(5-methylfuran-2-yl)-6-phenyl-3-pyridinyl]germane
CID 156660485
iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 168844914
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156657608

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine (CID 165160500) is 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine is CCC[I-]c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine?
The InChIKey is HFHUAPDESRBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27IN2O.C11H8N.Ir/c1-4-19-32-25-15-10-12-21(20(2)3)29(25)34-27-17-7-6-16-26(27)33-31(34)24-14-9-13-23-22-11-5-8-18-28(22)35-30(23)24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-18,20H,4,19H2,1-3H3;1-6,8-9H;/q-2;-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine?
2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine has a molecular weight of 916.88 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 165160500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).