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

C46H38IrN4OSi-2 — CID 156657036

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILESCc1cc(-c2cc(-c3[c-]cccc3)ncc2[Si](C)(C)C)cc(C)n1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H15N2O.C21H23N2Si.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;1-15-11-18(12-16(2)23-15)19-13-20(17-9-7-6-8-10-17)22-14-21(19)24(3,4)5;/h1-12,14-16H;6-9,11-14H,1-5H3;/q2*-1;
InChIKeyHCYXPTLJAOFUJS-UHFFFAOYSA-N
MW883.14 g/mol
LogP11.16
Rot. Bonds5

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

2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156657036) has the molecular formula C46H38IrN4OSi-2 and a molecular weight of 883.14 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID156657036
Molecular FormulaC46H38IrN4OSi-2
Molecular Weight883.14 g/mol
Exact Mass883.25
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILESCc1cc(-c2cc(-c3[c-]cccc3)ncc2[Si](C)(C)C)cc(C)n1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H15N2O.C21H23N2Si.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;1-15-11-18(12-16(2)23-15)19-13-20(17-9-7-6-8-10-17)22-14-21(19)24(3,4)5;/h1-12,14-16H;6-9,11-14H,1-5H3;/q2*-1;
InChIKeyHCYXPTLJAOFUJS-UHFFFAOYSA-N
XLogP11.16
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.14
LogP ≤ 511.16
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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Related Compounds

2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 162662789
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
(1-Methylbenzimidazol-2-yl)-[4-[(3-phenyl-2-pyridinyl)oxy]phenyl]methanone
CID 118725366
(1-Methylbenzimidazol-2-yl)-[4-[(3-pyridin-3-yl-2-pyridinyl)oxy]phenyl]methanone
CID 118725368
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 162653665
(1-Methylbenzimidazol-2-yl)-[4-[[5-methyl-3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
CID 59326805
1-Phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726544
1-Benzyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
CID 71726678
1-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazole
CID 162648527
1-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazole
CID 162671761
1-[(2-Phenyl-1-benzofuran-3-yl)methyl]benzimidazole
CID 71725441
5-[[4-(1-Benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130543

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 156657036) is 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is Cc1cc(-c2cc(-c3[c-]cccc3)ncc2[Si](C)(C)C)cc(C)n1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is HCYXPTLJAOFUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N2O.C21H23N2Si.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;1-15-11-18(12-16(2)23-15)19-13-20(17-9-7-6-8-10-17)22-14-21(19)24(3,4)5;/h1-12,14-16H;6-9,11-14H,1-5H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 883.14 g/mol, XLogP of 11.16, 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-phenylbenzimidazole;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156657036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).