1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C58H52FIrN3SSi-2 — CID 156660207

IUPAC1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3sc3cccc(-c5ccc(F)cc5)c34)nc3ccccc32)cc1.[2H]C(C)(C)c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C35H26FN2S.C23H26NSi.Ir/c1-35(2,3)23-16-20-25(21-17-23)38-30-12-5-4-11-29(30)37-34(38)28-10-6-9-27-32-26(22-14-18-24(36)19-15-22)8-7-13-31(32)39-33(27)28;1-17(2)21-15-22(24-16-23(21)25(3,4)5)20-13-9-12-19(14-20)18-10-7-6-8-11-18;/h4-9,11-21H,1-3H3;6-12,14-17H,1-5H3;/q2*-1;/i;17D;
InChIKeyQXXSGNZKRYXPDE-IEHAVRNYSA-N
MW1063.45 g/mol
LogP15.85
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156660207) has the molecular formula C58H52FIrN3SSi-2 and a molecular weight of 1063.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
PubChem CID156660207
Molecular FormulaC58H52FIrN3SSi-2
Molecular Weight1063.45 g/mol
Exact Mass1063.33
IUPAC Name1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3sc3cccc(-c5ccc(F)cc5)c34)nc3ccccc32)cc1.[2H]C(C)(C)c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C35H26FN2S.C23H26NSi.Ir/c1-35(2,3)23-16-20-25(21-17-23)38-30-12-5-4-11-29(30)37-34(38)28-10-6-9-27-32-26(22-14-18-24(36)19-15-22)8-7-13-31(32)39-33(27)28;1-17(2)21-15-22(24-16-23(21)25(3,4)5)20-13-9-12-19(14-20)18-10-7-6-8-11-18;/h4-9,11-21H,1-3H3;6-12,14-17H,1-5H3;/q2*-1;/i;17D;
InChIKeyQXXSGNZKRYXPDE-IEHAVRNYSA-N
XLogP15.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.45
LogP ≤ 515.85
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-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332360
[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
3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 156659752
[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
8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156671267
[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
1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167331869
[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
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156667498
8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-(4-fluorophenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156670457
[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
1-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
CID 170537765

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 156660207) is 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3sc3cccc(-c5ccc(F)cc5)c34)nc3ccccc32)cc1.[2H]C(C)(C)c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is QXXSGNZKRYXPDE-IEHAVRNYSA-N. The full InChI is InChI=1S/C35H26FN2S.C23H26NSi.Ir/c1-35(2,3)23-16-20-25(21-17-23)38-30-12-5-4-11-29(30)37-34(38)28-10-6-9-27-32-26(22-14-18-24(36)19-15-22)8-7-13-31(32)39-33(27)28;1-17(2)21-15-22(24-16-23(21)25(3,4)5)20-13-9-12-19(14-20)18-10-7-6-8-11-18;/h4-9,11-21H,1-3H3;6-12,14-17H,1-5H3;/q2*-1;/i;17D;.
What are the key properties of 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1063.45 g/mol, XLogP of 15.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156660207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).