2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane

C49H42IrN4O2Si-2 — CID 170531906

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
SMILESCc1ccc2c(n1)oc1c(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)[c-]ccc12.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H15N2O.C24H27N2OSi.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(2)12-17-13-21(25-14-22(17)28(4,5)6)20-9-7-8-18-19-11-10-16(3)26-24(19)27-23(18)20;/h1-12,14-16H;7-8,10-11,13-15H,12H2,1-6H3;/q2*-1;
InChIKeyZAWWQAASIMCERK-UHFFFAOYSA-N
MW939.20 g/mol
LogP12.28
Rot. Bonds6

About 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane

2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane (PubChem CID 170531906) has the molecular formula C49H42IrN4O2Si-2 and a molecular weight of 939.20 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
PubChem CID170531906
Molecular FormulaC49H42IrN4O2Si-2
Molecular Weight939.20 g/mol
Exact Mass939.27
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
SMILESCc1ccc2c(n1)oc1c(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)[c-]ccc12.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H15N2O.C24H27N2OSi.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(2)12-17-13-21(25-14-22(17)28(4,5)6)20-9-7-8-18-19-11-10-16(3)26-24(19)27-23(18)20;/h1-12,14-16H;7-8,10-11,13-15H,12H2,1-6H3;/q2*-1;
InChIKeyZAWWQAASIMCERK-UHFFFAOYSA-N
XLogP12.28
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.20
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156672373
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)-1-phenylbenzimidazole;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]germane
CID 170532049
iridium;2-phenyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670648
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 170532065
2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-[6-(2-methyl-3,6-dihydro-2H-1,3-benzoxazol-6-id-7-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 167355244
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-[6-(3-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 156659737
1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(3-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 156658590
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156670577
8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670140
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156657460
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667971
2-(4-fluorobenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 170531687

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane (CID 170531906) is 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane is Cc1ccc2c(n1)oc1c(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)[c-]ccc12.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?
The InChIKey is ZAWWQAASIMCERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N2O.C24H27N2OSi.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(2)12-17-13-21(25-14-22(17)28(4,5)6)20-9-7-8-18-19-11-10-16(3)26-24(19)27-23(18)20;/h1-12,14-16H;7-8,10-11,13-15H,12H2,1-6H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?
2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane has a molecular weight of 939.20 g/mol, XLogP of 12.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane is sourced from PubChem (CID 170531906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).