1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C56H47IrN3OSSi-2 — CID 156657859

IUPAC1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1ccc(-c2ccc3sc4c[c-]c(-c5nc6ccccc6n5-c5cccc6c5oc5ccccc56)cc4c3c2)cc1.[Ir]
InChIInChI=1S/C38H23N2OS.C18H24NSi.Ir/c1-23-13-15-24(16-14-23)25-17-19-35-29(21-25)30-22-26(18-20-36(30)42-35)38-39-31-9-3-4-10-32(31)40(38)33-11-6-8-28-27-7-2-5-12-34(27)41-37(28)33;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h2-17,19-22H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i1D3;;
InChIKeyFBQUDASRGQPHAC-GXXYEPOPSA-N
MW1033.40 g/mol
LogP15.03
Rot. Bonds8

About 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 156657859) has the molecular formula C56H47IrN3OSSi-2 and a molecular weight of 1033.40 g/mol. Its IUPAC name is 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Name1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID156657859
Molecular FormulaC56H47IrN3OSSi-2
Molecular Weight1033.40 g/mol
Exact Mass1033.30
IUPAC Name1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1ccc(-c2ccc3sc4c[c-]c(-c5nc6ccccc6n5-c5cccc6c5oc5ccccc56)cc4c3c2)cc1.[Ir]
InChIInChI=1S/C38H23N2OS.C18H24NSi.Ir/c1-23-13-15-24(16-14-23)25-17-19-35-29(21-25)30-22-26(18-20-36(30)42-35)38-39-31-9-3-4-10-32(31)40(38)33-11-6-8-28-27-7-2-5-12-34(27)41-37(28)33;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h2-17,19-22H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i1D3;;
InChIKeyFBQUDASRGQPHAC-GXXYEPOPSA-N
XLogP15.03
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.40
LogP ≤ 515.03
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'}

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Related Compounds

1-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;[4-[cyclohexyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;tris([4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane);4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzofuran-3-id-1-yl]benzonitrile;1-dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;(4,5-dimethyl-6-phenyl-3-pyridinyl)-trimethylsilane;1-(2,6-diphenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-(2,4-diphenylphenyl)-2-[7-(2-fluorophenyl)-1-phenyl-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;hexakis(iridium);trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 157396367
CID 158978780
CID 158978780
1-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-[cyclohexyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;tris([4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane);4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;1-dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;(4,5-dimethyl-6-phenyl-3-pyridinyl)-trimethylsilane;1-(2,6-diphenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-(2,4-diphenylphenyl)-2-[7-(2-fluorophenyl)-1-phenyl-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;hexakis(iridium);trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 159904668
1-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;1-dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-(2,6-diphenylphenyl)-2-[5-(4-fluorophenyl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(4-fluoro-2-phenylnaphthalen-1-yl)benzimidazole;hexakis(iridium);hexakis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 160814657
[22-Dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(4-methylphenyl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355673
[22-Dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167356195
3-(8-Fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole
CID 156657679
1-Dibenzofuran-4-yl-2-(7-fluoro-1-methyldibenzothiophen-4-yl)benzimidazole
CID 156660303
8-(1-Dibenzofuran-4-ylbenzimidazol-2-yl)-5-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyridine
CID 156667854
1-Dibenzofuran-4-yl-2-[1-(4-fluorophenyl)dibenzothiophen-4-yl]benzimidazole
CID 171435798
2-Phenyl-1-[8-[6-(2-phenylimidazol-1-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]imidazole
CID 58059095
1-[3-(9-Dibenzofuran-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 58479584

Frequently Asked Questions

What is the IUPAC name of 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 156657859) is 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1ccc(-c2ccc3sc4c[c-]c(-c5nc6ccccc6n5-c5cccc6c5oc5ccccc56)cc4c3c2)cc1.[Ir].
What is the InChIKey of 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is FBQUDASRGQPHAC-GXXYEPOPSA-N. The full InChI is InChI=1S/C38H23N2OS.C18H24NSi.Ir/c1-23-13-15-24(16-14-23)25-17-19-35-29(21-25)30-22-26(18-20-36(30)42-35)38-39-31-9-3-4-10-32(31)40(38)33-11-6-8-28-27-7-2-5-12-34(27)41-37(28)33;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h2-17,19-22H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i1D3;;.
What are the key properties of 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 1033.40 g/mol, XLogP of 15.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibenzofuran-4-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-2-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 156657859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).