[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

C57H53IrN3OSi-2 — CID 156657359

IUPAC[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
SMILESCC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C35H21N2O.C22H32NSi.Ir/c1-2-11-23(12-3-1)26-22-21-24-13-4-5-14-25(24)33(26)37-31-19-8-7-18-30(31)36-35(37)29-17-10-16-28-27-15-6-9-20-32(27)38-34(28)29;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;/h1-16,18-22H;9,11-12,14-16H,13H2,1-8H3;/q2*-1;
InChIKeyKXAMQJXYBBRVNA-UHFFFAOYSA-N
MW1016.37 g/mol
LogP14.80
Rot. Bonds7

About [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

[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 (PubChem CID 156657359) has the molecular formula C57H53IrN3OSi-2 and a molecular weight of 1016.37 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID156657359
Molecular FormulaC57H53IrN3OSi-2
Molecular Weight1016.37 g/mol
Exact Mass1016.36
IUPAC Name[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
SMILESCC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C35H21N2O.C22H32NSi.Ir/c1-2-11-23(12-3-1)26-22-21-24-13-4-5-14-25(24)33(26)37-31-19-8-7-18-30(31)36-35(37)29-17-10-16-28-27-15-6-9-20-32(27)38-34(28)29;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;/h1-16,18-22H;9,11-12,14-16H,13H2,1-8H3;/q2*-1;
InChIKeyKXAMQJXYBBRVNA-UHFFFAOYSA-N
XLogP14.80
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.37
LogP ≤ 514.80
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

[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;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-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156657460
[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
1-(2,6-diphenylphenyl)-2-[7-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 167331851
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-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659415
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
6-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670535
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
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
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667971

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1c(-c2ccccc2)ccc2ccccc12.
What is the InChIKey of [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?
The InChIKey is KXAMQJXYBBRVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N2O.C22H32NSi.Ir/c1-2-11-23(12-3-1)26-22-21-24-13-4-5-14-25(24)33(26)37-31-19-8-7-18-30(31)36-35(37)29-17-10-16-28-27-15-6-9-20-32(27)38-34(28)29;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;/h1-16,18-22H;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;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylnaphthalen-1-yl)benzimidazole;iridium?
[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 has a molecular weight of 1016.37 g/mol, XLogP of 14.80, 7 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;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylnaphthalen-1-yl)benzimidazole;iridium is sourced from PubChem (CID 156657359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).