2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C53H45IrN4OSi- — CID 164826271

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc(-c2ccccc2)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3cc(C)c[n+](C)c32)c(-c2ccccc2)c1.[Ir]
InChIInChI=1S/C39H29N3O.C14H16NSi.Ir/c1-25-21-32(27-13-6-4-7-14-27)36(33(22-25)28-15-8-5-9-16-28)42-38(40-34-23-26(2)24-41(3)39(34)42)31-19-12-18-30-29-17-10-11-20-35(29)43-37(30)31;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-18,20-24H,1-3H3;4-7,9-11H,1-3H3;/q;-1;/i1D3;;
InChIKeySBYJBVDPWSNUIQ-GXXYEPOPSA-N
MW977.29 g/mol
LogP12.26
Rot. Bonds7

About 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 164826271) has the molecular formula C53H45IrN4OSi- and a molecular weight of 977.29 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID164826271
Molecular FormulaC53H45IrN4OSi-
Molecular Weight977.29 g/mol
Exact Mass977.32
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc(-c2ccccc2)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3cc(C)c[n+](C)c32)c(-c2ccccc2)c1.[Ir]
InChIInChI=1S/C39H29N3O.C14H16NSi.Ir/c1-25-21-32(27-13-6-4-7-14-27)36(33(22-25)28-15-8-5-9-16-28)42-38(40-34-23-26(2)24-41(3)39(34)42)31-19-12-18-30-29-17-10-11-20-35(29)43-37(30)31;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-18,20-24H,1-3H3;4-7,9-11H,1-3H3;/q;-1;/i1D3;;
InChIKeySBYJBVDPWSNUIQ-GXXYEPOPSA-N
XLogP12.26
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.29
LogP ≤ 512.26
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658677
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
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
CID 176723910
CID 176723910
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
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
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
CID 176823471
CID 176823471
iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 171052103
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]quinoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 164825166
2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-2-ylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659611

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 164826271) is 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc(-c2ccccc2)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3cc(C)c[n+](C)c32)c(-c2ccccc2)c1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is SBYJBVDPWSNUIQ-GXXYEPOPSA-N. The full InChI is InChI=1S/C39H29N3O.C14H16NSi.Ir/c1-25-21-32(27-13-6-4-7-14-27)36(33(22-25)28-15-8-5-9-16-28)42-38(40-34-23-26(2)24-41(3)39(34)42)31-19-12-18-30-29-17-10-11-20-35(29)43-37(30)31;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-18,20-24H,1-3H3;4-7,9-11H,1-3H3;/q;-1;/i1D3;;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 977.29 g/mol, XLogP of 12.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-diphenyl-4-(trideuteriomethyl)phenyl]-4,6-dimethylimidazo[4,5-b]pyridin-4-ium;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 164826271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).