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

C52H49IrN3SSi-2 — CID 156659255

IUPAC1-[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
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)cc1.[Ir]
InChIInChI=1S/C38H33N2S.C14H16NSi.Ir/c1-23(2)28-10-8-11-29(24(3)4)36(28)40-34-15-7-6-14-33(34)39-38(40)32-13-9-12-31-30-21-20-27(22-35(30)41-37(31)32)26-18-16-25(5)17-19-26;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-12,14-24H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyMJQZYRVJHDQWJS-YLSPSJLGSA-N
MW971.37 g/mol
LogP14.17
Rot. Bonds8

About 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

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 (PubChem CID 156659255) has the molecular formula C52H49IrN3SSi-2 and a molecular weight of 971.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID156659255
Molecular FormulaC52H49IrN3SSi-2
Molecular Weight971.37 g/mol
Exact Mass971.32
IUPAC Name1-[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
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)cc1.[Ir]
InChIInChI=1S/C38H33N2S.C14H16NSi.Ir/c1-23(2)28-10-8-11-29(24(3)4)36(28)40-34-15-7-6-14-33(34)39-38(40)32-13-9-12-31-30-21-20-27(22-35(30)41-37(31)32)26-18-16-25(5)17-19-26;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-12,14-24H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyMJQZYRVJHDQWJS-YLSPSJLGSA-N
XLogP14.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.37
LogP ≤ 514.17
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

[6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole
CID 162776940
3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659677
2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784462
CID 156660649
CID 156660649
iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578309
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660902
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171435956
[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
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658506
[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
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-phenyl-7-(trideuteriomethyl)-2H-carbazol-2-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657451
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 162776935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)cc1.[Ir].
What is the InChIKey of 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?
The InChIKey is MJQZYRVJHDQWJS-YLSPSJLGSA-N. The full InChI is InChI=1S/C38H33N2S.C14H16NSi.Ir/c1-23(2)28-10-8-11-29(24(3)4)36(28)40-34-15-7-6-14-33(34)39-38(40)32-13-9-12-31-30-21-20-27(22-35(30)41-37(31)32)26-18-16-25(5)17-19-26;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-12,14-24H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of 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?
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 has a molecular weight of 971.37 g/mol, XLogP of 14.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156659255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).