iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C52H55IrN3SSi-2 — CID 167332791

IUPACiridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2s[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2c1.[Ir]
InChIInChI=1S/C34H31N2S.C18H24NSi.Ir/c1-21(2)26-18-25(24-11-7-6-8-12-24)19-27(22(3)4)33(26)36-31-14-10-9-13-30(31)35-34(36)29-20-37-32-16-15-23(5)17-28(29)32;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-19,21-22H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyAADZDMOOTIDONQ-UHFFFAOYSA-N
MW974.40 g/mol
LogP14.22
Rot. Bonds9

About iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 167332791) has the molecular formula C52H55IrN3SSi-2 and a molecular weight of 974.40 g/mol. Its IUPAC name is iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Nameiridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID167332791
Molecular FormulaC52H55IrN3SSi-2
Molecular Weight974.40 g/mol
Exact Mass974.35
IUPAC Nameiridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2s[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2c1.[Ir]
InChIInChI=1S/C34H31N2S.C18H24NSi.Ir/c1-21(2)26-18-25(24-11-7-6-8-12-24)19-27(22(3)4)33(26)36-31-14-10-9-13-30(31)35-34(36)29-20-37-32-16-15-23(5)17-28(29)32;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-19,21-22H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyAADZDMOOTIDONQ-UHFFFAOYSA-N
XLogP14.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.40
LogP ≤ 514.22
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

iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 162776833
iridium;1-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156669613
iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156669236
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156657888
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 162445523
[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156668187
iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 156670158
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-[8-(4-fluorophenyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156657540
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzo[e]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164750051
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
[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 167332375
CID 167332375

Frequently Asked Questions

What is the IUPAC name of iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 167332791) is iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2s[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2c1.[Ir].
What is the InChIKey of iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is AADZDMOOTIDONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N2S.C18H24NSi.Ir/c1-21(2)26-18-25(24-11-7-6-8-12-24)19-27(22(3)4)33(26)36-31-14-10-9-13-30(31)35-34(36)29-20-37-32-16-15-23(5)17-28(29)32;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-19,21-22H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 974.40 g/mol, XLogP of 14.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(5-methyl-2H-1-benzothiophen-2-id-3-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 167332791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).