[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium

C55H47IrN3SSi-2 — CID 156657034

IUPAC[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1nc2ccccc2n1-c1ccc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C37H23N2S.C18H24NSi.Ir/c1-3-12-25(13-4-1)27-22-23-33(31(24-27)26-14-5-2-6-15-26)39-34-20-9-8-19-32(34)38-37(39)30-18-11-17-29-28-16-7-10-21-35(28)40-36(29)30;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h1-17,19-24H;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeyTUOTYNYNJAOHNJ-JYWWSJRKSA-N
MW1006.40 g/mol
LogP14.72
Rot. Bonds8

About [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium

[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium (PubChem CID 156657034) has the molecular formula C55H47IrN3SSi-2 and a molecular weight of 1006.40 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium.

Molecular Properties

Compound Name[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium
PubChem CID156657034
Molecular FormulaC55H47IrN3SSi-2
Molecular Weight1006.40 g/mol
Exact Mass1006.32
IUPAC Name[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1nc2ccccc2n1-c1ccc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C37H23N2S.C18H24NSi.Ir/c1-3-12-25(13-4-1)27-22-23-33(31(24-27)26-14-5-2-6-15-26)39-34-20-9-8-19-32(34)38-37(39)30-18-11-17-29-28-16-7-10-21-35(28)40-36(29)30;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h1-17,19-24H;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeyTUOTYNYNJAOHNJ-JYWWSJRKSA-N
XLogP14.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.40
LogP ≤ 514.72
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

[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156660834
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole
CID 156657300
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658037
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium
CID 156660402
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660902
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 169039054
[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-methyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156660815
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 156670488
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-(4-phenylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156669532
1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzothiophen-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 156660322
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,5-diphenylphenyl)-7-fluorobenzimidazol-2-yl]-3-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;iridium
CID 156671374
[4-(2-deuteriopropan-2-yl)-6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-(2-phenylphenyl)-2-[7-[8-(trideuteriomethyl)dibenzofuran-3-yl]-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 156657193

Frequently Asked Questions

What is the IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium?
The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium (CID 156657034) is [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium.
What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium?
The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1nc2ccccc2n1-c1ccc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium?
The InChIKey is TUOTYNYNJAOHNJ-JYWWSJRKSA-N. The full InChI is InChI=1S/C37H23N2S.C18H24NSi.Ir/c1-3-12-25(13-4-1)27-22-23-33(31(24-27)26-14-5-2-6-15-26)39-34-20-9-8-19-32(34)38-37(39)30-18-11-17-29-28-16-7-10-21-35(28)40-36(29)30;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h1-17,19-24H;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;.
What are the key properties of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium?
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium has a molecular weight of 1006.40 g/mol, XLogP of 14.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium is sourced from PubChem (CID 156657034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).