8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C56H50IrN4SSi-2 — CID 156671640

IUPAC8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(n2)sc2c(-c4nc5ccccc5n4-c4ccc(C(C)(C)C)cc4-c4ccccc4)[c-]cc(C)c23)cc1.[Ir]
InChIInChI=1S/C42H34N3S.C14H16NSi.Ir/c1-26-15-18-29(19-16-26)34-23-22-31-38-27(2)17-21-32(39(38)46-41(31)44-34)40-43-35-13-9-10-14-37(35)45(40)36-24-20-30(42(3,4)5)25-33(36)28-11-7-6-8-12-28;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-20,22-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3;;
InChIKeyWSGLHSRMYDWAHM-GXXYEPOPSA-N
MW1034.43 g/mol
LogP14.60
Rot. Bonds7

About 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156671640) has the molecular formula C56H50IrN4SSi-2 and a molecular weight of 1034.43 g/mol. Its IUPAC name is 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID156671640
Molecular FormulaC56H50IrN4SSi-2
Molecular Weight1034.43 g/mol
Exact Mass1034.34
IUPAC Name8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(n2)sc2c(-c4nc5ccccc5n4-c4ccc(C(C)(C)C)cc4-c4ccccc4)[c-]cc(C)c23)cc1.[Ir]
InChIInChI=1S/C42H34N3S.C14H16NSi.Ir/c1-26-15-18-29(19-16-26)34-23-22-31-38-27(2)17-21-32(39(38)46-41(31)44-34)40-43-35-13-9-10-14-37(35)45(40)36-24-20-30(42(3,4)5)25-33(36)28-11-7-6-8-12-28;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-20,22-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3;;
InChIKeyWSGLHSRMYDWAHM-GXXYEPOPSA-N
XLogP14.60
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.43
LogP ≤ 514.60
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

2,5-dimethyl-8-(3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156669213
1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657602
iridium;2-methyl-6-[1-(2-phenylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671887
6-[1-(2,4-diphenylphenyl)benzimidazol-2-yl]-3-fluoro-9-phenyl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176644330
1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659255
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
8-(1-dibenzothiophen-3-ylbenzimidazol-2-yl)-5-methyl-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156667765
1-(2-tert-butyl-6-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;1-(4-tert-butyl-2-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;tetrakis(iridium);tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 163811245
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
1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzothiophen-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 156659174
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156670567
1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 176593390

Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156671640) is 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(n2)sc2c(-c4nc5ccccc5n4-c4ccc(C(C)(C)C)cc4-c4ccccc4)[c-]cc(C)c23)cc1.[Ir].
What is the InChIKey of 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is WSGLHSRMYDWAHM-GXXYEPOPSA-N. The full InChI is InChI=1S/C42H34N3S.C14H16NSi.Ir/c1-26-15-18-29(19-16-26)34-23-22-31-38-27(2)17-21-32(39(38)46-41(31)44-34)40-43-35-13-9-10-14-37(35)45(40)36-24-20-30(42(3,4)5)25-33(36)28-11-7-6-8-12-28;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-20,22-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3;;.
What are the key properties of 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 1034.43 g/mol, XLogP of 14.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156671640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).