[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium

C61H58FIrN3SSi-2 — CID 156657540

IUPAC[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccc(-c5ccc(F)cc5)cc4c3c2)nc2ccccc21.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir]
InChIInChI=1S/C43H34FN2S.C18H24NSi.Ir/c1-26(2)34-24-32(28-10-6-5-7-11-28)25-35(27(3)4)42(34)46-39-13-9-8-12-38(39)45-43(46)31-17-21-41-37(23-31)36-22-30(16-20-40(36)47-41)29-14-18-33(44)19-15-29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-16,18-27H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;
InChIKeyRKVWIFNCFMXHRC-YXZWVCJGSA-N
MW1106.54 g/mol
LogP16.87
Rot. Bonds10

About [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium

[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (PubChem CID 156657540) has the molecular formula C61H58FIrN3SSi-2 and a molecular weight of 1106.54 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.

Molecular Properties

Compound Name[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
PubChem CID156657540
Molecular FormulaC61H58FIrN3SSi-2
Molecular Weight1106.54 g/mol
Exact Mass1106.39
IUPAC Name[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccc(-c5ccc(F)cc5)cc4c3c2)nc2ccccc21.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir]
InChIInChI=1S/C43H34FN2S.C18H24NSi.Ir/c1-26(2)34-24-32(28-10-6-5-7-11-28)25-35(27(3)4)42(34)46-39-13-9-8-12-38(39)45-43(46)31-17-21-41-37(23-31)36-22-30(16-20-40(36)47-41)29-14-18-33(44)19-15-29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-16,18-27H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;
InChIKeyRKVWIFNCFMXHRC-YXZWVCJGSA-N
XLogP16.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.54
LogP ≤ 516.87
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

2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659592
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)dibenzofuran-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 167332275
iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 156670158
2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659244
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 162445523
iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332791
[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
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;2-(8-cyclohexyl-3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis([4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);2-(7,8-dimethyl-3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;tetrakis(iridium);1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-2-yl]benzimidazole
CID 163633591
1-(2-tert-butyl-4-fluoro-6-phenylphenyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-2-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-(2-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 156658211
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;tetrakis(iridium);tris(2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole);1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-pyridin-4-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 163870429
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethyl-4-phenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657132
[4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-[cyclopentyl(dideuterio)methyl]-6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;tetrakis(iridium);bis(2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide)
CID 159229917

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?
The IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium (CID 156657540) is [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium.
What is the SMILES notation for [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?
The canonical SMILES for [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccc(-c5ccc(F)cc5)cc4c3c2)nc2ccccc21.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir].
What is the InChIKey of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?
The InChIKey is RKVWIFNCFMXHRC-YXZWVCJGSA-N. The full InChI is InChI=1S/C43H34FN2S.C18H24NSi.Ir/c1-26(2)34-24-32(28-10-6-5-7-11-28)25-35(27(3)4)42(34)46-39-13-9-8-12-38(39)45-43(46)31-17-21-41-37(23-31)36-22-30(16-20-40(36)47-41)29-14-18-33(44)19-15-29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-16,18-27H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;.
What are the key properties of [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium?
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium has a molecular weight of 1106.54 g/mol, XLogP of 16.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium is sourced from PubChem (CID 156657540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).