4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C55H42IrN4OSSi-2 — CID 156659572

IUPAC4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
SMILESCC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.N#Cc1ccc(-c2c[c-]c(-c3nc4ccccc4n3-c3cccc4c3oc3ccccc34)c3sc4ccccc4c23)cc1.[Ir]
InChIInChI=1S/C38H20N3OS.C17H22NSi.Ir/c39-22-23-16-18-24(19-17-23)25-20-21-29(37-35(25)28-9-2-6-15-34(28)43-37)38-40-30-11-3-4-12-31(30)41(38)32-13-7-10-27-26-8-1-5-14-33(26)42-36(27)32;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-20H;6-9,11-13H,1-5H3;/q2*-1;
InChIKeyCVWIXYQWCYXKGD-UHFFFAOYSA-N
MW1027.34 g/mol
LogP14.51
Rot. Bonds6

About 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 156659572) has the molecular formula C55H42IrN4OSSi-2 and a molecular weight of 1027.34 g/mol. Its IUPAC name is 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

Compound Name4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
PubChem CID156659572
Molecular FormulaC55H42IrN4OSSi-2
Molecular Weight1027.34 g/mol
Exact Mass1027.25
IUPAC Name4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
SMILESCC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.N#Cc1ccc(-c2c[c-]c(-c3nc4ccccc4n3-c3cccc4c3oc3ccccc34)c3sc4ccccc4c23)cc1.[Ir]
InChIInChI=1S/C38H20N3OS.C17H22NSi.Ir/c39-22-23-16-18-24(19-17-23)25-20-21-29(37-35(25)28-9-2-6-15-34(28)43-37)38-40-30-11-3-4-12-31(30)41(38)32-13-7-10-27-26-8-1-5-14-33(26)42-36(27)32;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-20H;6-9,11-13H,1-5H3;/q2*-1;
InChIKeyCVWIXYQWCYXKGD-UHFFFAOYSA-N
XLogP14.51
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.34
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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
8-(1-Dibenzofuran-4-ylbenzimidazol-2-yl)-5-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyridine
CID 156667854
12-[6-(4-Dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 117855515
Diphenyl-(6-pyrido[2,3-b]indol-9-yldibenzofuran-4-yl)-(6-pyrido[2,3-b]indol-9-yldibenzothiophen-4-yl)silane
CID 140811473
(6-Carbazol-9-yldibenzothiophen-4-yl)-diphenyl-(6-pyrido[2,3-b]indol-9-yldibenzofuran-4-yl)silane
CID 140811581
Diphenyl-(6-pyrido[2,3-b]indol-9-yldibenzofuran-4-yl)-(6-pyrido[3,4-b]indol-9-yldibenzofuran-4-yl)silane
CID 140811598
(6-Carbazol-9-yldibenzofuran-4-yl)-diphenyl-(6-pyrido[2,3-b]indol-9-yldibenzothiophen-4-yl)silane
CID 140811682
Diphenyl-(8-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-c]pyridin-1-yl)-(8-pyrido[3,4-b]indol-9-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)silane
CID 140811704

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The IUPAC name of 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 156659572) is 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.
What is the SMILES notation for 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The canonical SMILES for 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.N#Cc1ccc(-c2c[c-]c(-c3nc4ccccc4n3-c3cccc4c3oc3ccccc34)c3sc4ccccc4c23)cc1.[Ir].
What is the InChIKey of 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The InChIKey is CVWIXYQWCYXKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N3OS.C17H22NSi.Ir/c39-22-23-16-18-24(19-17-23)25-20-21-29(37-35(25)28-9-2-6-15-34(28)43-37)38-40-30-11-3-4-12-31(30)41(38)32-13-7-10-27-26-8-1-5-14-33(26)42-36(27)32;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-20H;6-9,11-13H,1-5H3;/q2*-1;.
What are the key properties of 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 1027.34 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-3H-dibenzothiophen-3-id-1-yl]benzonitrile;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 156659572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).