iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane

C57H52IrN4OSi-2 — CID 169300796

IUPACiridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2ccc([Si](C)(C)C)cn2)[c-]n1.[Ir]
InChIInChI=1S/C43H35N2O.C14H17N2Si.Ir/c1-27(2)36-24-32(30-16-9-6-10-17-30)25-37(28(3)4)41(36)45-39-21-12-11-20-38(39)44-43(45)35-19-13-18-34-33-23-22-31(26-40(33)46-42(34)35)29-14-7-5-8-15-29;1-11-5-6-12(9-15-11)14-8-7-13(10-16-14)17(2,3)4;/h5-18,20-28H,1-4H3;5-8,10H,1-4H3;/q2*-1;/i;1D3;
InChIKeyGQJRHYVTOSSODG-ICMJTWPQSA-N
MW1032.39 g/mol
LogP14.77
Rot. Bonds9

About iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane

iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane (PubChem CID 169300796) has the molecular formula C57H52IrN4OSi-2 and a molecular weight of 1032.39 g/mol. Its IUPAC name is iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane.

Molecular Properties

Compound Nameiridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane
PubChem CID169300796
Molecular FormulaC57H52IrN4OSi-2
Molecular Weight1032.39 g/mol
Exact Mass1032.37
IUPAC Nameiridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2ccc([Si](C)(C)C)cn2)[c-]n1.[Ir]
InChIInChI=1S/C43H35N2O.C14H17N2Si.Ir/c1-27(2)36-24-32(30-16-9-6-10-17-30)25-37(28(3)4)41(36)45-39-21-12-11-20-38(39)44-43(45)35-19-13-18-34-33-23-22-31(26-40(33)46-42(34)35)29-14-7-5-8-15-29;1-11-5-6-12(9-15-11)14-8-7-13(10-16-14)17(2,3)4;/h5-18,20-28H,1-4H3;5-8,10H,1-4H3;/q2*-1;/i;1D3;
InChIKeyGQJRHYVTOSSODG-ICMJTWPQSA-N
XLogP14.77
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.39
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane with MolForge

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Related Compounds

iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 171052103
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659546
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;3-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156670277
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-[4-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 172542984
1-[4-[4-(1,1-dimethylsilinan-4-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802794
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
CID 176823802
CID 176823802
CID 171461742
CID 171461742
CID 176823471
CID 176823471
iridium;4-methyl-2-[7-(4-methylphenyl)-3H-dibenzofuran-3-id-4-yl]-6-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164826235
iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169299461

Frequently Asked Questions

What is the IUPAC name of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane?
The IUPAC name of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane (CID 169300796) is iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane.
What is the SMILES notation for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane?
The canonical SMILES for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1ccc(-c2ccc([Si](C)(C)C)cn2)[c-]n1.[Ir].
What is the InChIKey of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane?
The InChIKey is GQJRHYVTOSSODG-ICMJTWPQSA-N. The full InChI is InChI=1S/C43H35N2O.C14H17N2Si.Ir/c1-27(2)36-24-32(30-16-9-6-10-17-30)25-37(28(3)4)41(36)45-39-21-12-11-20-38(39)44-43(45)35-19-13-18-34-33-23-22-31(26-40(33)46-42(34)35)29-14-7-5-8-15-29;1-11-5-6-12(9-15-11)14-8-7-13(10-16-14)17(2,3)4;/h5-18,20-28H,1-4H3;5-8,10H,1-4H3;/q2*-1;/i;1D3;.
What are the key properties of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane?
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane has a molecular weight of 1032.39 g/mol, XLogP of 14.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[6-(trideuteriomethyl)-2H-pyridin-2-id-3-yl]-3-pyridinyl]silane is sourced from PubChem (CID 169300796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).