2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C51H45IrN3OSSi-2 — CID 156657118

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESCc1c[c-]c(-c2cc(CC(C)(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C31H17N2OS.C20H28NSi.Ir/c1-5-14-27-20(8-1)22-10-7-11-23(30(22)34-27)31-32-25-12-3-4-13-26(25)33(31)19-16-17-29-24(18-19)21-9-2-6-15-28(21)35-29;1-15-8-10-16(11-9-15)18-12-17(13-20(2,3)4)19(14-21-18)22(5,6)7;/h1-10,12-18H;8-10,12,14H,13H2,1-7H3;/q2*-1;
InChIKeyNFWLNLMIZVMJGF-UHFFFAOYSA-N
MW968.31 g/mol
LogP13.75
Rot. Bonds5

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

2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156657118) has the molecular formula C51H45IrN3OSSi-2 and a molecular weight of 968.31 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
PubChem CID156657118
Molecular FormulaC51H45IrN3OSSi-2
Molecular Weight968.31 g/mol
Exact Mass968.27
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESCc1c[c-]c(-c2cc(CC(C)(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C31H17N2OS.C20H28NSi.Ir/c1-5-14-27-20(8-1)22-10-7-11-23(30(22)34-27)31-32-25-12-3-4-13-26(25)33(31)19-16-17-29-24(18-19)21-9-2-6-15-28(21)35-29;1-15-8-10-16(11-9-15)18-12-17(13-20(2,3)4)19(14-21-18)22(5,6)7;/h1-10,12-18H;8-10,12,14H,13H2,1-7H3;/q2*-1;
InChIKeyNFWLNLMIZVMJGF-UHFFFAOYSA-N
XLogP13.75
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.31
LogP ≤ 513.75
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-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 156657118) is 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is Cc1c[c-]c(-c2cc(CC(C)(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is NFWLNLMIZVMJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N2OS.C20H28NSi.Ir/c1-5-14-27-20(8-1)22-10-7-11-23(30(22)34-27)31-32-25-12-3-4-13-26(25)33(31)19-16-17-29-24(18-19)21-9-2-6-15-28(21)35-29;1-15-8-10-16(11-9-15)18-12-17(13-20(2,3)4)19(14-21-18)22(5,6)7;/h1-10,12-18H;8-10,12,14H,13H2,1-7H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 968.31 g/mol, XLogP of 13.75, 5 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-dibenzothiophen-2-ylbenzimidazole;[4-(2,2-dimethylpropyl)-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156657118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).