2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C41H33F2IrN3OSi-2 — CID 156658191

IUPAC2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-n1c(-c2[c-]cc(F)c3c2oc2cc(F)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C27H17F2N2O.C14H16NSi.Ir/c1-15-6-5-7-16(2)25(15)31-22-9-4-3-8-21(22)30-27(31)19-12-13-20(29)24-18-11-10-17(28)14-23(18)32-26(19)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-11,13-14H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyMLVNVTRUYJJQKZ-UHFFFAOYSA-N
MW842.03 g/mol
LogP10.38
Rot. Bonds4

About 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156658191) has the molecular formula C41H33F2IrN3OSi-2 and a molecular weight of 842.03 g/mol. Its IUPAC name is 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID156658191
Molecular FormulaC41H33F2IrN3OSi-2
Molecular Weight842.03 g/mol
Exact Mass842.20
IUPAC Name2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-n1c(-c2[c-]cc(F)c3c2oc2cc(F)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C27H17F2N2O.C14H16NSi.Ir/c1-15-6-5-7-16(2)25(15)31-22-9-4-3-8-21(22)30-27(31)19-12-13-20(29)24-18-11-10-17(28)14-23(18)32-26(19)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-11,13-14H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyMLVNVTRUYJJQKZ-UHFFFAOYSA-N
XLogP10.38
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.03
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium
CID 169299489
4-(2-deuteriopropan-2-yl)-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712742
1-(2,6-dimethylphenyl)-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332806
2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 167332821
1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171716923
6-[1-(2,4-diphenylphenyl)benzimidazol-2-yl]-3-fluoro-9-phenyl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176644330
1-dibenzofuran-4-yl-2-(7-fluoro-1-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2,3-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156658041
2-(7-fluoro-8-phenyl-3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658615
1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657602
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784485
iridium;2-phenyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156670299
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156670468

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156658191) is 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-n1c(-c2[c-]cc(F)c3c2oc2cc(F)ccc23)nc2ccccc21.[Ir].
What is the InChIKey of 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is MLVNVTRUYJJQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N2O.C14H16NSi.Ir/c1-15-6-5-7-16(2)25(15)31-22-9-4-3-8-21(22)30-27(31)19-12-13-20(29)24-18-11-10-17(28)14-23(18)32-26(19)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-11,13-14H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 842.03 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156658191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).