[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

C51H55IrN3OSi-2 — CID 156657460

IUPAC[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
SMILESCC(C)(C)c1ccccc1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.CC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C29H23N2O.C22H32NSi.Ir/c1-29(2,3)22-14-5-7-16-24(22)31-25-17-8-6-15-23(25)30-28(31)21-13-10-12-20-19-11-4-9-18-26(19)32-27(20)21;1-16(2)13-18-14-20(23-15-21(18)24(6,7)8)17-9-11-19(12-10-17)22(3,4)5;/h4-12,14-18H,1-3H3;9,11-12,14-16H,13H2,1-8H3;/q2*-1;
InChIKeyADELVVNQPMYRTH-UHFFFAOYSA-N
MW946.32 g/mol
LogP13.28
Rot. Bonds6

About [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (PubChem CID 156657460) has the molecular formula C51H55IrN3OSi-2 and a molecular weight of 946.32 g/mol. Its IUPAC name is [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

Molecular Properties

Compound Name[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
PubChem CID156657460
Molecular FormulaC51H55IrN3OSi-2
Molecular Weight946.32 g/mol
Exact Mass946.38
IUPAC Name[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
SMILESCC(C)(C)c1ccccc1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.CC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C29H23N2O.C22H32NSi.Ir/c1-29(2,3)22-14-5-7-16-24(22)31-25-17-8-6-15-23(25)30-28(31)21-13-10-12-20-19-11-4-9-18-26(19)32-27(20)21;1-16(2)13-18-14-20(23-15-21(18)24(6,7)8)17-9-11-19(12-10-17)22(3,4)5;/h4-12,14-18H,1-3H3;9,11-12,14-16H,13H2,1-8H3;/q2*-1;
InChIKeyADELVVNQPMYRTH-UHFFFAOYSA-N
XLogP13.28
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.32
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(3-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 156658590
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butyl-6-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156660089
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156657753
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-ethylbenzimidazole;iridium
CID 156659609
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylnaphthalen-1-yl)benzimidazole;iridium
CID 156657359
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-1-ylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-2-ylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;tetrakis(iridium);tetrakis(trimethyl-[6-(3-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane)
CID 158372535
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-[6-(3-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 156659737
2-(7-tert-butyl-3H-dibenzofuran-3-id-4-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156657113
1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;tetrakis([4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane);2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;tetrakis(iridium)
CID 157068337
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156658176
2-(3H-dibenzofuran-3-id-4-yl)-1-(3,9,9-trimethylfluoren-2-yl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 165161686
1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;tetrakis(iridium);tetrakis(trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane)
CID 158966254

Frequently Asked Questions

What is the IUPAC name of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The IUPAC name of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (CID 156657460) is [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.
What is the SMILES notation for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The canonical SMILES for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is CC(C)(C)c1ccccc1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.CC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The InChIKey is ADELVVNQPMYRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2O.C22H32NSi.Ir/c1-29(2,3)22-14-5-7-16-24(22)31-25-17-8-6-15-23(25)30-28(31)21-13-10-12-20-19-11-4-9-18-26(19)32-27(20)21;1-16(2)13-18-14-20(23-15-21(18)24(6,7)8)17-9-11-19(12-10-17)22(3,4)5;/h4-12,14-18H,1-3H3;9,11-12,14-16H,13H2,1-8H3;/q2*-1;.
What are the key properties of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium has a molecular weight of 946.32 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is sourced from PubChem (CID 156657460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).