3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C52H40IrN4S2Si-2 — CID 156670631

IUPAC3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-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])c1cc(-c2cnc3sc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)[c-]ccc4c3c2)cc(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C38H24N3S2.C14H16NSi.Ir/c1-22-16-23(2)18-24(17-22)25-19-31-28-9-7-10-29(36(28)43-38(31)39-21-25)37-40-32-11-4-5-12-33(32)41(37)26-14-15-35-30(20-26)27-8-3-6-13-34(27)42-35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-9,11-21H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;
InChIKeyZSBYGMQYJRHSBH-ADBWCSELSA-N
MW1011.39 g/mol
LogP14.00
Rot. Bonds7

About 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156670631) has the molecular formula C52H40IrN4S2Si-2 and a molecular weight of 1011.39 g/mol. Its IUPAC name is 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID156670631
Molecular FormulaC52H40IrN4S2Si-2
Molecular Weight1011.39 g/mol
Exact Mass1011.25
IUPAC Name3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-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])c1cc(-c2cnc3sc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)[c-]ccc4c3c2)cc(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C38H24N3S2.C14H16NSi.Ir/c1-22-16-23(2)18-24(17-22)25-19-31-28-9-7-10-29(36(28)43-38(31)39-21-25)37-40-32-11-4-5-12-33(32)41(37)26-14-15-35-30(20-26)27-8-3-6-13-34(27)42-35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-9,11-21H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;
InChIKeyZSBYGMQYJRHSBH-ADBWCSELSA-N
XLogP14.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.39
LogP ≤ 514.00
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

6-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-4-fluoro-2-phenyl-7H-[1]benzothiolo[3,2-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671787
3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine
CID 156670632
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
2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658342
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
[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
iridium;1-propan-2-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658904
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
iridium;21-(3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176784321
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
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171435956
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156670468

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156670631) is 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-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])c1cc(-c2cnc3sc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)[c-]ccc4c3c2)cc(C([2H])([2H])[2H])c1.[Ir].
What is the InChIKey of 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is ZSBYGMQYJRHSBH-ADBWCSELSA-N. The full InChI is InChI=1S/C38H24N3S2.C14H16NSi.Ir/c1-22-16-23(2)18-24(17-22)25-19-31-28-9-7-10-29(36(28)43-38(31)39-21-25)37-40-32-11-4-5-12-33(32)41(37)26-14-15-35-30(20-26)27-8-3-6-13-34(27)42-35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-9,11-21H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;.
What are the key properties of 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 1011.39 g/mol, XLogP of 14.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156670631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).