8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C51H45F3IrN4OSi-2 — CID 156669596

IUPAC8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(-c2ccccc2)cc(C)c1-n1c(-c2[c-]ccc3c2oc2nc(C(F)(F)F)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C33H21F3N3O.C18H24NSi.Ir/c1-19-17-22(21-9-4-3-5-10-21)18-20(2)29(19)39-27-14-7-6-13-26(27)37-31(39)25-12-8-11-23-24-15-16-28(33(34,35)36)38-32(24)40-30(23)25;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-11,13-18H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyDIIYCWJBTZUDHE-UHFFFAOYSA-N
MW1007.24 g/mol
LogP13.38
Rot. Bonds7

About 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 156669596) has the molecular formula C51H45F3IrN4OSi-2 and a molecular weight of 1007.24 g/mol. Its IUPAC name is 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Name8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID156669596
Molecular FormulaC51H45F3IrN4OSi-2
Molecular Weight1007.24 g/mol
Exact Mass1007.30
IUPAC Name8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(-c2ccccc2)cc(C)c1-n1c(-c2[c-]ccc3c2oc2nc(C(F)(F)F)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C33H21F3N3O.C18H24NSi.Ir/c1-19-17-22(21-9-4-3-5-10-21)18-20(2)29(19)39-27-14-7-6-13-26(27)37-31(39)25-12-8-11-23-24-15-16-28(33(34,35)36)38-32(24)40-30(23)25;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-11,13-18H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyDIIYCWJBTZUDHE-UHFFFAOYSA-N
XLogP13.38
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.24
LogP ≤ 513.38
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'}

Analyze 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane with MolForge

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Related Compounds

CID 59358726
CID 59358726
9-(8-Carbazol-9-yldibenzofuran-2-yl)-3-(1-methylbenzimidazol-5-yl)-6-(trifluoromethyl)carbazole
CID 134343668
8-[1-[2,6-Di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464474
2,5-Difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464500
8-[1-(2,6-Diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464596
8-[1-(2,6-Diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464811
8-[1-(2,6-Diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464826
8-[1-[2,6-Di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464944
4-[1-[2,6-Di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-[1]benzofuro[2,3-b]quinoline
CID 156193489
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658298
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 156658655
1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658793

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 156669596) is 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(-c2ccccc2)cc(C)c1-n1c(-c2[c-]ccc3c2oc2nc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].
What is the InChIKey of 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is DIIYCWJBTZUDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F3N3O.C18H24NSi.Ir/c1-19-17-22(21-9-4-3-5-10-21)18-20(2)29(19)39-27-14-7-6-13-26(27)37-31(39)25-12-8-11-23-24-15-16-28(33(34,35)36)38-32(24)40-30(23)25;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-11,13-18H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 1007.24 g/mol, XLogP of 13.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 156669596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).