[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-dimethylphenyl)benzimidazole;iridium

C45H43IrN3SSi-2 — CID 156660402

IUPAC[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-dimethylphenyl)benzimidazole;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C27H19N2S.C18H24NSi.Ir/c1-17-9-7-10-18(2)25(17)29-23-15-5-4-14-22(23)28-27(29)21-13-8-12-20-19-11-3-6-16-24(19)30-26(20)21;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-12,14-16H,1-2H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeyBFWTXANZNADRML-JYWWSJRKSA-N
MW882.25 g/mol
LogP12.00
Rot. Bonds6

About [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-dimethylphenyl)benzimidazole;iridium

[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-dimethylphenyl)benzimidazole;iridium (PubChem CID 156660402) has the molecular formula C45H43IrN3SSi-2 and a molecular weight of 882.25 g/mol. Its IUPAC name is [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-dimethylphenyl)benzimidazole;iridium.

Molecular Properties

Compound Name[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-dimethylphenyl)benzimidazole;iridium
PubChem CID156660402
Molecular FormulaC45H43IrN3SSi-2
Molecular Weight882.25 g/mol
Exact Mass882.28
IUPAC Name[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-dimethylphenyl)benzimidazole;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C27H19N2S.C18H24NSi.Ir/c1-17-9-7-10-18(2)25(17)29-23-15-5-4-14-22(23)28-27(29)21-13-8-12-20-19-11-3-6-16-24(19)30-26(20)21;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-12,14-16H,1-2H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeyBFWTXANZNADRML-JYWWSJRKSA-N
XLogP12.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.25
LogP ≤ 512.00
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

[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
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156660834
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium
CID 156657034
[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
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 156670488
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
[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
CID 156660649
CID 156660649
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 169039054
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
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)benzimidazole;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 167356357
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156672060

Frequently Asked Questions

What is the IUPAC name of [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-dimethylphenyl)benzimidazole;iridium?
The IUPAC name of [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-dimethylphenyl)benzimidazole;iridium (CID 156660402) is [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-dimethylphenyl)benzimidazole;iridium.
What is the SMILES notation for [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-dimethylphenyl)benzimidazole;iridium?
The canonical SMILES for [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-dimethylphenyl)benzimidazole;iridium is Cc1cccc(C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of [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-dimethylphenyl)benzimidazole;iridium?
The InChIKey is BFWTXANZNADRML-JYWWSJRKSA-N. The full InChI is InChI=1S/C27H19N2S.C18H24NSi.Ir/c1-17-9-7-10-18(2)25(17)29-23-15-5-4-14-22(23)28-27(29)21-13-8-12-20-19-11-3-6-16-24(19)30-26(20)21;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-12,14-16H,1-2H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;.
What are the key properties of [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-dimethylphenyl)benzimidazole;iridium?
[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-dimethylphenyl)benzimidazole;iridium has a molecular weight of 882.25 g/mol, XLogP of 12.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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-dimethylphenyl)benzimidazole;iridium is sourced from PubChem (CID 156660402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).