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

C53H51IrN3OSi-2 — CID 156659546

IUPACiridium;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
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir]
InChIInChI=1S/C38H33N2O.C15H18NSi.Ir/c1-23(2)31-21-27(26-12-7-6-8-13-26)22-32(24(3)4)36(31)40-34-17-10-9-16-33(34)39-38(40)30-15-11-14-29-28-19-18-25(5)20-35(28)41-37(29)30;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h6-14,16-24H,1-5H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyLOUYBGYXFXFIBA-CRFOFUJUSA-N
MW972.35 g/mol
LogP14.01
Rot. Bonds9

About 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

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 (PubChem CID 156659546) has the molecular formula C53H51IrN3OSi-2 and a molecular weight of 972.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID156659546
Molecular FormulaC53H51IrN3OSi-2
Molecular Weight972.35 g/mol
Exact Mass972.38
IUPAC Nameiridium;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
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir]
InChIInChI=1S/C38H33N2O.C15H18NSi.Ir/c1-23(2)31-21-27(26-12-7-6-8-13-26)22-32(24(3)4)36(31)40-34-17-10-9-16-33(34)39-38(40)30-15-11-14-29-28-19-18-25(5)20-35(28)41-37(29)30;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h6-14,16-24H,1-5H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyLOUYBGYXFXFIBA-CRFOFUJUSA-N
XLogP14.01
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.35
LogP ≤ 514.01
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

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
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657668
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;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
2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 167356161
iridium;7-methyl-1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]pyridine;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164826398
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+);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-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-2-ylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659611
CID 176817212
CID 176817212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir].
What is the InChIKey of 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?
The InChIKey is LOUYBGYXFXFIBA-CRFOFUJUSA-N. The full InChI is InChI=1S/C38H33N2O.C15H18NSi.Ir/c1-23(2)31-21-27(26-12-7-6-8-13-26)22-32(24(3)4)36(31)40-34-17-10-9-16-33(34)39-38(40)30-15-11-14-29-28-19-18-25(5)20-35(28)41-37(29)30;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h6-14,16-24H,1-5H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;.
What are the key properties of 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?
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 has a molecular weight of 972.35 g/mol, XLogP of 14.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156659546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).