1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C50H51IrN3SSi-2 — CID 156657533

IUPAC1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]c4sc5ccccc5c4cc3)nc3ccccc32)cc1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
InChIInChI=1S/C29H23N2S.C21H28NSi.Ir/c1-29(2,3)20-13-15-21(16-14-20)31-25-10-6-5-9-24(25)30-28(31)19-12-17-23-22-8-4-7-11-26(22)32-27(23)18-19;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h4-17H,1-3H3;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q2*-1;
InChIKeyMDYQNIAZRKHNQC-UHFFFAOYSA-N
MW946.35 g/mol
LogP13.37
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156657533) has the molecular formula C50H51IrN3SSi-2 and a molecular weight of 946.35 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID156657533
Molecular FormulaC50H51IrN3SSi-2
Molecular Weight946.35 g/mol
Exact Mass946.32
IUPAC Name1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]c4sc5ccccc5c4cc3)nc3ccccc32)cc1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
InChIInChI=1S/C29H23N2S.C21H28NSi.Ir/c1-29(2,3)20-13-15-21(16-14-20)31-25-10-6-5-9-24(25)30-28(31)19-12-17-23-22-8-4-7-11-26(22)32-27(23)18-19;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h4-17H,1-3H3;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q2*-1;
InChIKeyMDYQNIAZRKHNQC-UHFFFAOYSA-N
XLogP13.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.35
LogP ≤ 513.37
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

1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657115
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzofuran-4-ylbenzimidazole;iridium
CID 156657667
2-tert-butyl-8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-5-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667742
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 156657174
4-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-7-methyl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156671229
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole;iridium
CID 156658076
3-(4-tert-butylphenyl)-6-methyl-2-(1-phenyl-4H-dibenzofuran-4-id-3-yl)imidazo[4,5-c]pyridine;[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156670851
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;tetrakis([4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane);2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzofuran-4-ylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylnaphthalen-1-yl)benzimidazole;tetrakis(iridium)
CID 163531110
[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine
CID 166578726
iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164750058
1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156658376
2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659592

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 156657533) is 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CC(C)(C)c1ccc(-n2c(-c3[c-]c4sc5ccccc5c4cc3)nc3ccccc32)cc1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is MDYQNIAZRKHNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2S.C21H28NSi.Ir/c1-29(2,3)20-13-15-21(16-14-20)31-25-10-6-5-9-24(25)30-28(31)19-12-17-23-22-8-4-7-11-26(22)32-27(23)18-19;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h4-17H,1-3H3;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q2*-1;.
What are the key properties of 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 946.35 g/mol, XLogP of 13.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156657533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).