2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium

C45H33IrN3OSSi-2 — CID 156657167

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESC[Si](C)(C)c1ccc(-c2[c-]ccc3c2sc2ccccc23)nc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H15N2O.C20H18NSSi.Ir/c1-2-9-17(10-3-1)27-22-15-6-5-14-21(22)26-25(27)20-13-8-12-19-18-11-4-7-16-23(18)28-24(19)20;1-23(2,3)14-11-12-18(21-13-14)17-9-6-8-16-15-7-4-5-10-19(15)22-20(16)17;/h1-12,14-16H;4-8,10-13H,1-3H3;/q2*-1;
InChIKeyZEGXOZLLVDCTLO-UHFFFAOYSA-N
MW884.15 g/mol
LogP11.85
Rot. Bonds4

About 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium

2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156657167) has the molecular formula C45H33IrN3OSSi-2 and a molecular weight of 884.15 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
PubChem CID156657167
Molecular FormulaC45H33IrN3OSSi-2
Molecular Weight884.15 g/mol
Exact Mass884.18
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESC[Si](C)(C)c1ccc(-c2[c-]ccc3c2sc2ccccc23)nc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H15N2O.C20H18NSSi.Ir/c1-2-9-17(10-3-1)27-22-15-6-5-14-21(22)26-25(27)20-13-8-12-19-18-11-4-7-16-23(18)28-24(19)20;1-23(2,3)14-11-12-18(21-13-14)17-9-6-8-16-15-7-4-5-10-19(15)22-20(16)17;/h1-12,14-16H;4-8,10-13H,1-3H3;/q2*-1;
InChIKeyZEGXOZLLVDCTLO-UHFFFAOYSA-N
XLogP11.85
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.15
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 156657167) is 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium is C[Si](C)(C)c1ccc(-c2[c-]ccc3c2sc2ccccc23)nc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is ZEGXOZLLVDCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N2O.C20H18NSSi.Ir/c1-2-9-17(10-3-1)27-22-15-6-5-14-21(22)26-25(27)20-13-8-12-19-18-11-4-7-16-23(18)28-24(19)20;1-23(2,3)14-11-12-18(21-13-14)17-9-6-8-16-15-7-4-5-10-19(15)22-20(16)17;/h1-12,14-16H;4-8,10-13H,1-3H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 884.15 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[6-(3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156657167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).